[ CAS No. 105742-66-3 ] {[proInfo.proName]}

Name: 105742-66-3|4,5-Dichloro-2,6-dimethylpyrimidine|97%
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Quality Control of [ 105742-66-3 ]

COA NMR CNMR HPLC LC-MS

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Product Details of [ 105742-66-3 ]

CAS No. :	105742-66-3	MDL No. :	MFCD16171717
Formula :	C₆H₆Cl₂N₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GCOLCOMAZNJNON-UHFFFAOYSA-N
M.W :	177.03	Pubchem ID :	15626107
Synonyms :

Calculated chemistry of [ 105742-66-3 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.98
TPSA :	25.78 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	2.59
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	3.05
Consensus Log Po/w :	2.36

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.172 mg/ml ; 0.00097 mol/l
Class :	Soluble
Log S (Ali) :	-2.78
Solubility :	0.294 mg/ml ; 0.00166 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.66
Solubility :	0.0391 mg/ml ; 0.000221 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

Safety of [ 105742-66-3 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 105742-66-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 105742-66-3 ]

[ 105742-66-3 ] Synthesis Path-Downstream 1~30

1
[ 960-16-7 ]
[ 105742-66-3 ]
[ 127588-23-2 ]

Reference： [1]Chemical and pharmaceutical bulletin,1989,vol. 37,p. 2814 - 2816

2
[ 105742-63-0 ]
[ 105742-66-3 ]
5-chloro-2,6-dimethyl-4-{2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethylamino}pyrimidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In toluene;	EXAMPLE 4 Synthesis of 5-chloro-2,6-dimethyl-4-{2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethylamino}pyrimidine (Compound No. 15) 1.0 g of triethylamine and 2.2 g of 2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethylamine were added to 1.8 g of <strong>[105742-66-3]4,5-dichloro-2,6-dimethylpyrimidine</strong> dissolved in 50 ml of toluene. The mixture was heated under reflux, whilst stirring, for 5 hours. At the end of this time, the reaction product was washed with water and dried over anhydrous sodium sulfate. Toluene was then removed by distillation under reduced pressure, and the oily product obtained was subjected to column chromatography (Wakogel C-200, eluted with a 2:1 by volume mixture of toluene and etyl acetate) to isolate the product. The crystals obtained were recrystallized from hexane, to give 2.0 g of the title compound as colorless granular crystals melting at 61-63 C.

Reference： [1]Patent: US4845097,1989,A

3
[ 20551-34-2 ]
[ 105742-66-3 ]

Yield	Reaction Conditions	Operation in experiment
	With trichlorophosphate; In dichloromethane; at 120℃; for 0.5h;	5-Bromo-2-methylpyrimidin-4-ol (MM1) (30 g, 159 mmol) was suspended in phosphorous oxychloride (150 mL). The reaction mixture was heated at 120 C for 30 minutes. The reaction mixture was cooled to ambient temperature, concentrated in vacuo and azeotroped twice with toluene. The crude residue was diluted with EtOAc (600 mL) and cooled to 0 C. Aqueous sodium bicarbonate (150 mL) was slowly added with stirring. The organic layer was washed once more with sodium bicarbonate (150 mL), dried over MgSO4, filtered and concentrated in vacuo to afford the title compound as a dark oil, which was sufficiently pure to use in the subsequent step without further purification; 4,5-dichloro-2,6-dimethylpyrimidine (XX2) The title compound was prepared according to the protocol outlined in Example 13 for the synthesis of MM2. XX2 was isolated as a yellow gum, and was sufficiently pure to use in the subsequent step without further purification. LRMS m/z (M+H) 177.1 found, 177.0 required.
	With triethylamine; trichlorophosphate; In toluene; at -5 - 12℃; for 12.0h;	General procedure: Compound 3 (45 mmol) was dissolved in a small amount of toluenein 250 mL round bottom flask, phosphorus oxychloride (135 mmol,20.7 g) was added to the reaction mixture by a dropping funnel,maintained at -5 to 0 C, and then triethylamine (90 mmol, 9.1 g) wasadded slowly. The mixture was stirred for 12 h at room temperaturebefore it was added to crushed ice dropwise under stirring. Potassiumcarbonate was added to pH 9-10, and the reaction mixture was extractedwith ethyl acetate three times (3×60 mL). The combined organiclayers were concentrated under reduced pressure to to obtaincompound 4 in a 42-55% yield (Scheme 1).
		General procedure: Phosphorous oxychloride was slowly added to compound 7 in a 500 mL three-neck round bottom flask at 0 C. After stirring for 5-10 min, triethylamine (9.1 g, 90 mmol) was added dropwise at the same temperature. The reaction mixture was allowed to warm to ambient temperature and stirred for overnight. The excess phosphorous oxychloride was distilled off under reducing pressure. The residue was dissolved in ethyl acetate (60 mL). The organic layers washed with saturated brine and dried over Na2SO4. After the solvent was removed, the crude product was separated by column chromatography [v (petroleum ether):v (ethyl acetate) = 20:1] to give the intermediates 8 in 45-52% yield.

Reference： [1]Patent: EP2714041,2016,B1 .Location in patent: Paragraph 0143; 0165
[2]Bioorganic and Medicinal Chemistry,2019,vol. 27,p. 3218 - 3228
[3]Journal of Heterocyclic Chemistry,2019,vol. 56,p. 3206 - 3214
[4]Chemical Papers,2020,vol. 74,p. 963 - 970

4
2-(1-(2,4-dichlorophenyl)-1H-pyrazole-4-yl)ethylamine hydrochloride [ No CAS ]
[ 105742-66-3 ]
C₁₇H₁₆Cl₃N₅ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
78.5%	With triethylamine; In toluene;Reflux;	[0397] To a solution of 1.77 g (0.01 mol) <strong>[105742-66-3]4,5-dichloro-2,6-dimethylpyrimidine</strong> (the preparation refers to Example 1, the difference is replacing formamidine acetate to ethanimidamide hydrochloride) and 2.22 g (0.01 mol) 2-(1-(2,4-dichlorophenyl)-1H-pyrazol-4-yl)ethanamine hydrochloride in 50 mL toluene was added 4.45 g (0.022 mol)triethylamine at room temperature. The reaction mixture was continued stirring and heating to reflux for 4-10 hours, and monitored by TLC (Thin-Layer Chromatography) until the reaction was over, the excessive solvent was evaporated under reduced pressure, then the mixture was poured into (3×50 mL) ethyl acetate to separate the organic layer, the organic phase was washed with 50 mL of brine, dried and evaporated under reduced pressure, the residual was purified via silica column (ethyl acetate/petroleum ether=1:2, as an eluent) to obtain 3.11 g compound 1373 as red brown oil with yield of 78.5%. [0398] 1H-NMR (300 MHz, internal standard: TMS, solvent: CDCl3) delta(ppm): 2.41 (3H, s), 2.49 (3H, s), 2.87 (2H, t), 3.72-3.85 (2H, q), 5.41 (1H, s), 7.32-7.38 (1H, q), 7.46-7.58 (2H, q), 7.63 (1H, s) 7.72 (1H, s).

Reference： [1]Patent: US2016/332991,2016,A1 .Location in patent: Paragraph 0396; 0397; 0398

5
4-aminomethyl-2-(2-methylphenyl)oxazole [ No CAS ]
[ 105742-66-3 ]
5-chloro-2,6-dimethyl-N-((2-(2-methylphenyl)oxazol-4-yl)methyl)pyrimidin-4-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
85%	With potassium carbonate; In water; N,N-dimethyl-formamide; at 80℃;Inert atmosphere;	General procedure: A mixture of intermediates 8 (5 mmol), (2-phenyloxazol-4-yl)methanamines 4 (5 mmol), and anhydrous potassium carbonate (1.4 g, 10 mmol) were taken in a 1:1 DMF:Water (20 mL) and heated at 80 C for 3-4 h. The progress of reaction was monitored by TLC. After completion of reaction, the reaction mixture was poured into saturated saline and extracted with ethyl acetate (3 x 50 mL). The combined organic layers was dried over Na2SO4 and removed under reducing pressure to give the crude product. The residue was recrystallized from the mixture of petroleum ether (50 mL) and ethyl acetate (10 mL) to give pure target compounds 9 in 79-86% yield.
81%	With potassium carbonate; In water; N,N-dimethyl-formamide; at 80℃;	General procedure: Compound 5 was synthesized as described.33 Compounds 6 and 7were synthesized in our previous work.34 Compounds 4 (5 mmol), 7(5 mmol) and anhydrous potassium carbonate (5 mmol, 0.69 g) wereadded to a mixed solvent of dimethyl formamide (20 mL) and water(10 mL), and then refluxed for 2-4 h. The progress was monitored byTLC. After the reaction was complete, the reaction solution was pouredinto saturated saline and extracted with ethyl acetate (3×80 mL). Theextract was dried, filtered, and the solvent was removed under reducedpressure to give a crude product. Recrystallization from the mixedsolvent of petroleum ether and ethyl acetate gave pure target compoundsO1-17 (Scheme 2).
1.1 g	With potassium carbonate; In tetrahydrofuran; water; at 60 - 100℃;	5-chloro-2,6-dimethyl-N-((2-(2-methylphenyl)oxazol-4-yl)methyl)pyrimidin-4-amine (273) <strong>[105742-66-3]4,5-dichloro-2,6-dimethylpyrimidine</strong> (0.005 mol), 4-aminomethyl-2-(2-methylphenyl)oxazole (0.005 mol) and anhydrous potassium carbonate (0.01 A mixture of mol) in tetrahydrofuran (10 mL) and water (5 mL) was reacted at 60-100C for 4-8 h until complete. The reaction solution was poured into saturated saline and extracted with ethyl acetate. After the organic phase was dried over anhydrous sodium sulfate, the solvent was removed under reduced pressure to obtain the title crude product.The crude product was purified by silica gel column chromatography (V petroleum ether/V ethyl acetate = 15:1 to 5:1) to give the title product as a white solid, 1.1 g, purity 98.2%.

Reference： [1]Chemical Papers,2020,vol. 74,p. 963 - 970
[2]Bioorganic and Medicinal Chemistry,2019,vol. 27,p. 3218 - 3228
[3]Patent: CN108003151,2018,A .Location in patent: Paragraph 0097; 0103

6
[ 395070-20-9 ]
[ 105742-66-3 ]
C₁₇H₁₇ClN₄S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
77%	With potassium carbonate; In water; N,N-dimethyl-formamide; at 80℃;	General procedure: Compound 5 was synthesized as described.33 Compounds 6 and 7were synthesized in our previous work.34 Compounds 4 (5 mmol), 7(5 mmol) and anhydrous potassium carbonate (5 mmol, 0.69 g) wereadded to a mixed solvent of dimethyl formamide (20 mL) and water(10 mL), and then refluxed for 2-4 h. The progress was monitored byTLC. After the reaction was complete, the reaction solution was pouredinto saturated saline and extracted with ethyl acetate (3×80 mL). Theextract was dried, filtered, and the solvent was removed under reducedpressure to give a crude product. Recrystallization from the mixedsolvent of petroleum ether and ethyl acetate gave pure target compoundsO1-17 (Scheme 2).

Reference： [1]Bioorganic and Medicinal Chemistry,2019,vol. 27,p. 3218 - 3228

7
(2-phenyloxazol-4-yl)methanamine [ No CAS ]
[ 105742-66-3 ]
C₁₆H₁₅ClN₄O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
75%	With potassium carbonate; In water; N,N-dimethyl-formamide; at 80℃;	General procedure: Compound 5 was synthesized as described.33 Compounds 6 and 7were synthesized in our previous work.34 Compounds 4 (5 mmol), 7(5 mmol) and anhydrous potassium carbonate (5 mmol, 0.69 g) wereadded to a mixed solvent of dimethyl formamide (20 mL) and water(10 mL), and then refluxed for 2-4 h. The progress was monitored byTLC. After the reaction was complete, the reaction solution was pouredinto saturated saline and extracted with ethyl acetate (3×80 mL). Theextract was dried, filtered, and the solvent was removed under reducedpressure to give a crude product. Recrystallization from the mixedsolvent of petroleum ether and ethyl acetate gave pure target compoundsO1-17 (Scheme 2). The yields, physical properties, and 1HNMR, GC/HPLC-MS, elemental analyses of the target compounds are asfollows:Data for O1: yield, 75%; purity, 95.5%; yellow solid; mp,101.9-103.9 C. 1H NMR (CDCl3) delta 2.450 (s, 3H, CH3), 2.531 (s, 3H,CH3), 4.663 (q, J=0.6 Hz, 2H, CH2), 5.899 (s, 1H, NH), 7.443-7.491(m, 3H, Ph H), 7.664 (t, J=0.9 Hz, 1H, oxzole H), 8.003-8.049 (m, 2H,Ph H); GC-MS M+=314, base peak 182. Anal. Calcd(%) forC16H15ClN4O: C, 61.05; H, 4.80; N, 17.80. Found: C, 61.07; H, 4.79; N,17.83.
75%	With potassium carbonate; In water; N,N-dimethyl-formamide; at 80℃;Inert atmosphere;	General procedure: A mixture of intermediates 8 (5 mmol), (2-phenyloxazol-4-yl)methanamines 4 (5 mmol), and anhydrous potassium carbonate (1.4 g, 10 mmol) were taken in a 1:1 DMF:Water (20 mL) and heated at 80 C for 3-4 h. The progress of reaction was monitored by TLC. After completion of reaction, the reaction mixture was poured into saturated saline and extracted with ethyl acetate (3 x 50 mL). The combined organic layers was dried over Na2SO4 and removed under reducing pressure to give the crude product. The residue was recrystallized from the mixture of petroleum ether (50 mL) and ethyl acetate (10 mL) to give pure target compounds 9 in 79-86% yield.

Reference： [1]Bioorganic and Medicinal Chemistry,2019,vol. 27,p. 3218 - 3228
[2]Chemical Papers,2020,vol. 74,p. 963 - 970

8
C₁₁H₁₂N₂O [ No CAS ]
[ 105742-66-3 ]
C₁₇H₁₇ClN₄O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
86%	With potassium carbonate; In water; N,N-dimethyl-formamide; at 80℃;Inert atmosphere;	General procedure: A mixture of intermediates 8 (5 mmol), (2-phenyloxazol-4-yl)methanamines 4 (5 mmol), and anhydrous potassium carbonate (1.4 g, 10 mmol) were taken in a 1:1 DMF:Water (20 mL) and heated at 80 C for 3-4 h. The progress of reaction was monitored by TLC. After completion of reaction, the reaction mixture was poured into saturated saline and extracted with ethyl acetate (3 x 50 mL). The combined organic layers was dried over Na2SO4 and removed under reducing pressure to give the crude product. The residue was recrystallized from the mixture of petroleum ether (50 mL) and ethyl acetate (10 mL) to give pure target compounds 9 in 79-86% yield.
82%	With potassium carbonate; In water; N,N-dimethyl-formamide; at 80℃;	General procedure: Compound 5 was synthesized as described.33 Compounds 6 and 7were synthesized in our previous work.34 Compounds 4 (5 mmol), 7(5 mmol) and anhydrous potassium carbonate (5 mmol, 0.69 g) wereadded to a mixed solvent of dimethyl formamide (20 mL) and water(10 mL), and then refluxed for 2-4 h. The progress was monitored byTLC. After the reaction was complete, the reaction solution was pouredinto saturated saline and extracted with ethyl acetate (3×80 mL). Theextract was dried, filtered, and the solvent was removed under reducedpressure to give a crude product. Recrystallization from the mixedsolvent of petroleum ether and ethyl acetate gave pure target compoundsO1-17 (Scheme 2).

Reference： [1]Chemical Papers,2020,vol. 74,p. 963 - 970
[2]Bioorganic and Medicinal Chemistry,2019,vol. 27,p. 3218 - 3228

9
C₁₁H₁₂N₂O [ No CAS ]
[ 105742-66-3 ]
C₁₇H₁₇ClN₄O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
82%	With potassium carbonate; In water; N,N-dimethyl-formamide; at 80℃;	General procedure: Compound 5 was synthesized as described.33 Compounds 6 and 7were synthesized in our previous work.34 Compounds 4 (5 mmol), 7(5 mmol) and anhydrous potassium carbonate (5 mmol, 0.69 g) wereadded to a mixed solvent of dimethyl formamide (20 mL) and water(10 mL), and then refluxed for 2-4 h. The progress was monitored byTLC. After the reaction was complete, the reaction solution was pouredinto saturated saline and extracted with ethyl acetate (3×80 mL). Theextract was dried, filtered, and the solvent was removed under reducedpressure to give a crude product. Recrystallization from the mixedsolvent of petroleum ether and ethyl acetate gave pure target compoundsO1-17 (Scheme 2).
79%	With potassium carbonate; In water; N,N-dimethyl-formamide; at 80℃;Inert atmosphere;	General procedure: A mixture of intermediates 8 (5 mmol), (2-phenyloxazol-4-yl)methanamines 4 (5 mmol), and anhydrous potassium carbonate (1.4 g, 10 mmol) were taken in a 1:1 DMF:Water (20 mL) and heated at 80 C for 3-4 h. The progress of reaction was monitored by TLC. After completion of reaction, the reaction mixture was poured into saturated saline and extracted with ethyl acetate (3 x 50 mL). The combined organic layers was dried over Na2SO4 and removed under reducing pressure to give the crude product. The residue was recrystallized from the mixture of petroleum ether (50 mL) and ethyl acetate (10 mL) to give pure target compounds 9 in 79-86% yield.

Reference： [1]Bioorganic and Medicinal Chemistry,2019,vol. 27,p. 3218 - 3228
[2]Chemical Papers,2020,vol. 74,p. 963 - 970

10
C₁₂H₁₄N₂O [ No CAS ]
[ 105742-66-3 ]
C₁₈H₁₉ClN₄O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
72%	With potassium carbonate; In water; N,N-dimethyl-formamide; at 80℃;	General procedure: Compound 5 was synthesized as described.33 Compounds 6 and 7were synthesized in our previous work.34 Compounds 4 (5 mmol), 7(5 mmol) and anhydrous potassium carbonate (5 mmol, 0.69 g) wereadded to a mixed solvent of dimethyl formamide (20 mL) and water(10 mL), and then refluxed for 2-4 h. The progress was monitored byTLC. After the reaction was complete, the reaction solution was pouredinto saturated saline and extracted with ethyl acetate (3×80 mL). Theextract was dried, filtered, and the solvent was removed under reducedpressure to give a crude product. Recrystallization from the mixedsolvent of petroleum ether and ethyl acetate gave pure target compoundsO1-17 (Scheme 2).
54%	With potassium carbonate; In water; N,N-dimethyl-formamide; at 80℃;Inert atmosphere;	General procedure: A mixture of intermediates 8 (5 mmol), (2-phenyloxazol-4-yl)methanamines 4 (5 mmol), and anhydrous potassium carbonate (1.4 g, 10 mmol) were taken in a 1:1 DMF:Water (20 mL) and heated at 80 C for 3-4 h. The progress of reaction was monitored by TLC. After completion of reaction, the reaction mixture was poured into saturated saline and extracted with ethyl acetate (3 x 50 mL). The combined organic layers was dried over Na2SO4 and removed under reducing pressure to give the crude product. The residue was recrystallized from the mixture of petroleum ether (50 mL) and ethyl acetate (10 mL) to give pure target compounds 9 in 79-86% yield.

Reference： [1]Bioorganic and Medicinal Chemistry,2019,vol. 27,p. 3218 - 3228
[2]Chemical Papers,2020,vol. 74,p. 963 - 970

11
C₁₂H₁₄N₂O [ No CAS ]
[ 105742-66-3 ]
C₁₈H₁₉ClN₄O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
81%	With potassium carbonate; In water; N,N-dimethyl-formamide; at 80℃;Inert atmosphere;	General procedure: A mixture of intermediates 8 (5 mmol), (2-phenyloxazol-4-yl)methanamines 4 (5 mmol), and anhydrous potassium carbonate (1.4 g, 10 mmol) were taken in a 1:1 DMF:Water (20 mL) and heated at 80 C for 3-4 h. The progress of reaction was monitored by TLC. After completion of reaction, the reaction mixture was poured into saturated saline and extracted with ethyl acetate (3 x 50 mL). The combined organic layers was dried over Na2SO4 and removed under reducing pressure to give the crude product. The residue was recrystallized from the mixture of petroleum ether (50 mL) and ethyl acetate (10 mL) to give pure target compounds 9 in 79-86% yield.
75%	With potassium carbonate; In water; N,N-dimethyl-formamide; at 80℃;	General procedure: Compound 5 was synthesized as described.33 Compounds 6 and 7were synthesized in our previous work.34 Compounds 4 (5 mmol), 7(5 mmol) and anhydrous potassium carbonate (5 mmol, 0.69 g) wereadded to a mixed solvent of dimethyl formamide (20 mL) and water(10 mL), and then refluxed for 2-4 h. The progress was monitored byTLC. After the reaction was complete, the reaction solution was pouredinto saturated saline and extracted with ethyl acetate (3×80 mL). Theextract was dried, filtered, and the solvent was removed under reducedpressure to give a crude product. Recrystallization from the mixedsolvent of petroleum ether and ethyl acetate gave pure target compoundsO1-17 (Scheme 2).

Reference： [1]Chemical Papers,2020,vol. 74,p. 963 - 970
[2]Bioorganic and Medicinal Chemistry,2019,vol. 27,p. 3218 - 3228

12
C₁₀H₈F₂N₂O [ No CAS ]
[ 105742-66-3 ]
C₁₆H₁₃ClF₂N₄O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
71%	With potassium carbonate; In water; N,N-dimethyl-formamide; at 80℃;	General procedure: Compound 5 was synthesized as described.33 Compounds 6 and 7were synthesized in our previous work.34 Compounds 4 (5 mmol), 7(5 mmol) and anhydrous potassium carbonate (5 mmol, 0.69 g) wereadded to a mixed solvent of dimethyl formamide (20 mL) and water(10 mL), and then refluxed for 2-4 h. The progress was monitored byTLC. After the reaction was complete, the reaction solution was pouredinto saturated saline and extracted with ethyl acetate (3×80 mL). Theextract was dried, filtered, and the solvent was removed under reducedpressure to give a crude product. Recrystallization from the mixedsolvent of petroleum ether and ethyl acetate gave pure target compoundsO1-17 (Scheme 2).

Reference： [1]Bioorganic and Medicinal Chemistry,2019,vol. 27,p. 3218 - 3228

13
C₁₀H₈Cl₂N₂O [ No CAS ]
[ 105742-66-3 ]
C₁₆H₁₃Cl₃N₄O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
80%	With potassium carbonate; In water; N,N-dimethyl-formamide; at 80℃;Inert atmosphere;	General procedure: A mixture of intermediates 8 (5 mmol), (2-phenyloxazol-4-yl)methanamines 4 (5 mmol), and anhydrous potassium carbonate (1.4 g, 10 mmol) were taken in a 1:1 DMF:Water (20 mL) and heated at 80 C for 3-4 h. The progress of reaction was monitored by TLC. After completion of reaction, the reaction mixture was poured into saturated saline and extracted with ethyl acetate (3 x 50 mL). The combined organic layers was dried over Na2SO4 and removed under reducing pressure to give the crude product. The residue was recrystallized from the mixture of petroleum ether (50 mL) and ethyl acetate (10 mL) to give pure target compounds 9 in 79-86% yield.
70%	With potassium carbonate; In water; N,N-dimethyl-formamide; at 80℃;	General procedure: Compound 5 was synthesized as described.33 Compounds 6 and 7were synthesized in our previous work.34 Compounds 4 (5 mmol), 7(5 mmol) and anhydrous potassium carbonate (5 mmol, 0.69 g) wereadded to a mixed solvent of dimethyl formamide (20 mL) and water(10 mL), and then refluxed for 2-4 h. The progress was monitored byTLC. After the reaction was complete, the reaction solution was pouredinto saturated saline and extracted with ethyl acetate (3×80 mL). Theextract was dried, filtered, and the solvent was removed under reducedpressure to give a crude product. Recrystallization from the mixedsolvent of petroleum ether and ethyl acetate gave pure target compoundsO1-17 (Scheme 2).

Reference： [1]Chemical Papers,2020,vol. 74,p. 963 - 970
[2]Bioorganic and Medicinal Chemistry,2019,vol. 27,p. 3218 - 3228

14
C₁₁H₁₂N₂O [ No CAS ]
[ 105742-66-3 ]
C₁₇H₁₇ClN₄O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
78%	With potassium carbonate; In water; N,N-dimethyl-formamide; at 80℃;	General procedure: Compound 5 was synthesized as described.33 Compounds 6 and 7were synthesized in our previous work.34 Compounds 4 (5 mmol), 7(5 mmol) and anhydrous potassium carbonate (5 mmol, 0.69 g) wereadded to a mixed solvent of dimethyl formamide (20 mL) and water(10 mL), and then refluxed for 2-4 h. The progress was monitored byTLC. After the reaction was complete, the reaction solution was pouredinto saturated saline and extracted with ethyl acetate (3×80 mL). Theextract was dried, filtered, and the solvent was removed under reducedpressure to give a crude product. Recrystallization from the mixedsolvent of petroleum ether and ethyl acetate gave pure target compoundsO1-17 (Scheme 2).

Reference： [1]Bioorganic and Medicinal Chemistry,2019,vol. 27,p. 3218 - 3228

15
C₁₁H₁₂N₂S [ No CAS ]
[ 105742-66-3 ]
C₁₇H₁₇ClN₄S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
76%	With potassium carbonate; In water; N,N-dimethyl-formamide; at 80℃;	General procedure: Compound 5 was synthesized as described.33 Compounds 6 and 7were synthesized in our previous work.34 Compounds 4 (5 mmol), 7(5 mmol) and anhydrous potassium carbonate (5 mmol, 0.69 g) wereadded to a mixed solvent of dimethyl formamide (20 mL) and water(10 mL), and then refluxed for 2-4 h. The progress was monitored byTLC. After the reaction was complete, the reaction solution was pouredinto saturated saline and extracted with ethyl acetate (3×80 mL). Theextract was dried, filtered, and the solvent was removed under reducedpressure to give a crude product. Recrystallization from the mixedsolvent of petroleum ether and ethyl acetate gave pure target compoundsO1-17 (Scheme 2).

Reference： [1]Bioorganic and Medicinal Chemistry,2019,vol. 27,p. 3218 - 3228

16
4-aminomethyl-2-(4-methylphenyl)thiazole [ No CAS ]
[ 105742-66-3 ]
C₁₇H₁₇ClN₄S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
77%	With potassium carbonate; In water; N,N-dimethyl-formamide; at 80℃;	General procedure: Compound 5 was synthesized as described.33 Compounds 6 and 7were synthesized in our previous work.34 Compounds 4 (5 mmol), 7(5 mmol) and anhydrous potassium carbonate (5 mmol, 0.69 g) wereadded to a mixed solvent of dimethyl formamide (20 mL) and water(10 mL), and then refluxed for 2-4 h. The progress was monitored byTLC. After the reaction was complete, the reaction solution was pouredinto saturated saline and extracted with ethyl acetate (3×80 mL). Theextract was dried, filtered, and the solvent was removed under reducedpressure to give a crude product. Recrystallization from the mixedsolvent of petroleum ether and ethyl acetate gave pure target compoundsO1-17 (Scheme 2).

Reference： [1]Bioorganic and Medicinal Chemistry,2019,vol. 27,p. 3218 - 3228

17
C₁₁H₁₂N₂OS [ No CAS ]
[ 105742-66-3 ]
C₁₇H₁₇ClN₄OS [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
80%	With potassium carbonate; In water; N,N-dimethyl-formamide; at 80℃;	General procedure: Compound 5 was synthesized as described.33 Compounds 6 and 7were synthesized in our previous work.34 Compounds 4 (5 mmol), 7(5 mmol) and anhydrous potassium carbonate (5 mmol, 0.69 g) wereadded to a mixed solvent of dimethyl formamide (20 mL) and water(10 mL), and then refluxed for 2-4 h. The progress was monitored byTLC. After the reaction was complete, the reaction solution was pouredinto saturated saline and extracted with ethyl acetate (3×80 mL). Theextract was dried, filtered, and the solvent was removed under reducedpressure to give a crude product. Recrystallization from the mixedsolvent of petroleum ether and ethyl acetate gave pure target compoundsO1-17 (Scheme 2).

Reference： [1]Bioorganic and Medicinal Chemistry,2019,vol. 27,p. 3218 - 3228

18
C₁₂H₁₄N₂S [ No CAS ]
[ 105742-66-3 ]
C₁₈H₁₉ClN₄S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
81%	With potassium carbonate; In water; N,N-dimethyl-formamide; at 80℃;	General procedure: Compound 5 was synthesized as described.33 Compounds 6 and 7were synthesized in our previous work.34 Compounds 4 (5 mmol), 7(5 mmol) and anhydrous potassium carbonate (5 mmol, 0.69 g) wereadded to a mixed solvent of dimethyl formamide (20 mL) and water(10 mL), and then refluxed for 2-4 h. The progress was monitored byTLC. After the reaction was complete, the reaction solution was pouredinto saturated saline and extracted with ethyl acetate (3×80 mL). Theextract was dried, filtered, and the solvent was removed under reducedpressure to give a crude product. Recrystallization from the mixedsolvent of petroleum ether and ethyl acetate gave pure target compoundsO1-17 (Scheme 2).

Reference： [1]Bioorganic and Medicinal Chemistry,2019,vol. 27,p. 3218 - 3228

19
[ 105742-66-3 ]
[ 21166-38-1 ]
C₁₈H₁₉ClN₄S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
73%	With potassium carbonate; In water; N,N-dimethyl-formamide; at 80℃;	General procedure: Compound 5 was synthesized as described.33 Compounds 6 and 7were synthesized in our previous work.34 Compounds 4 (5 mmol), 7(5 mmol) and anhydrous potassium carbonate (5 mmol, 0.69 g) wereadded to a mixed solvent of dimethyl formamide (20 mL) and water(10 mL), and then refluxed for 2-4 h. The progress was monitored byTLC. After the reaction was complete, the reaction solution was pouredinto saturated saline and extracted with ethyl acetate (3×80 mL). Theextract was dried, filtered, and the solvent was removed under reducedpressure to give a crude product. Recrystallization from the mixedsolvent of petroleum ether and ethyl acetate gave pure target compoundsO1-17 (Scheme 2).

Reference： [1]Bioorganic and Medicinal Chemistry,2019,vol. 27,p. 3218 - 3228

20
C₁₁H₁₂N₂S [ No CAS ]
[ 105742-66-3 ]
C₁₇H₁₇ClN₄S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
84%	With potassium carbonate; In water; N,N-dimethyl-formamide; at 80℃;	General procedure: Compound 5 was synthesized as described.33 Compounds 6 and 7were synthesized in our previous work.34 Compounds 4 (5 mmol), 7(5 mmol) and anhydrous potassium carbonate (5 mmol, 0.69 g) wereadded to a mixed solvent of dimethyl formamide (20 mL) and water(10 mL), and then refluxed for 2-4 h. The progress was monitored byTLC. After the reaction was complete, the reaction solution was pouredinto saturated saline and extracted with ethyl acetate (3×80 mL). Theextract was dried, filtered, and the solvent was removed under reducedpressure to give a crude product. Recrystallization from the mixedsolvent of petroleum ether and ethyl acetate gave pure target compoundsO1-17 (Scheme 2).

Reference： [1]Bioorganic and Medicinal Chemistry,2019,vol. 27,p. 3218 - 3228

21
[ 774525-83-6 ]
[ 105742-66-3 ]
5‐chloro‐N‐(4‐(4‐chlorophenoxy)benzyl)‐2,6‐dimethylpyrimidin‐4‐amine [ No CAS ]

Reference： [1]Journal of Heterocyclic Chemistry,2019,vol. 56,p. 3206 - 3214

22
[ 937598-91-9 ]
[ 105742-66-3 ]
5‐chloro‐N‐(4‐(2,4‐dimethylphenoxy)benzyl)‐2,6‐dimethylpyrimidin‐4‐amine [ No CAS ]

Reference： [1]Journal of Heterocyclic Chemistry,2019,vol. 56,p. 3206 - 3214

23
C₁₇H₂₁NO [ No CAS ]
[ 105742-66-3 ]
N‐(4‐(4‐(tert‐butyl)phenoxy)benzyl)‐5‐chloro‐2,6‐dimethylpyrimidin‐4‐amine [ No CAS ]

Reference： [1]Journal of Heterocyclic Chemistry,2019,vol. 56,p. 3206 - 3214

24
[ 937598-95-3 ]
[ 105742-66-3 ]
5‐chloro‐N‐(4‐(3,4‐dimethylphenoxy)benzyl)‐2,6‐dimethylpyrimidin‐4‐amine [ No CAS ]

Reference： [1]Journal of Heterocyclic Chemistry,2019,vol. 56,p. 3206 - 3214

25
C₁₀H₉ClN₂O [ No CAS ]
[ 105742-66-3 ]
C₁₆H₁₄Cl₂N₄O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
82%	With potassium carbonate; In water; N,N-dimethyl-formamide; at 80℃;Inert atmosphere;	General procedure: A mixture of intermediates 8 (5 mmol), (2-phenyloxazol-4-yl)methanamines 4 (5 mmol), and anhydrous potassium carbonate (1.4 g, 10 mmol) were taken in a 1:1 DMF:Water (20 mL) and heated at 80 C for 3-4 h. The progress of reaction was monitored by TLC. After completion of reaction, the reaction mixture was poured into saturated saline and extracted with ethyl acetate (3 x 50 mL). The combined organic layers was dried over Na2SO4 and removed under reducing pressure to give the crude product. The residue was recrystallized from the mixture of petroleum ether (50 mL) and ethyl acetate (10 mL) to give pure target compounds 9 in 79-86% yield.

Reference： [1]Chemical Papers,2020,vol. 74,p. 963 - 970

26
C₁₁H₉F₃N₂O [ No CAS ]
[ 105742-66-3 ]
C₁₇H₁₄ClF₃N₄O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
85%	With potassium carbonate; In water; N,N-dimethyl-formamide; at 80℃;Inert atmosphere;	General procedure: A mixture of intermediates 8 (5 mmol), (2-phenyloxazol-4-yl)methanamines 4 (5 mmol), and anhydrous potassium carbonate (1.4 g, 10 mmol) were taken in a 1:1 DMF:Water (20 mL) and heated at 80 C for 3-4 h. The progress of reaction was monitored by TLC. After completion of reaction, the reaction mixture was poured into saturated saline and extracted with ethyl acetate (3 x 50 mL). The combined organic layers was dried over Na2SO4 and removed under reducing pressure to give the crude product. The residue was recrystallized from the mixture of petroleum ether (50 mL) and ethyl acetate (10 mL) to give pure target compounds 9 in 79-86% yield.

Reference： [1]Chemical Papers,2020,vol. 74,p. 963 - 970

27
[ 101219-71-0 ]
[ 105742-66-3 ]
4-[(1S)-1-(5-chloro-2,6-dimethylpyrimidin-4-yl)oxyethyl]benzonitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydride; In tetrahydrofuran; at 0 - 25℃; for 2.0h;	To a 0C stirred mixture of 4-[(lS)-l-hydroxyethyl]benzonitrile (500 mg, 3.40 mmol, 1 eq ) and 4, 5-dichloro-2, 6-dimethyl-pyrimidine (721.72 mg, 4.08 mmol, 1.2 eq ) in THF (15 mL) was added NaH (271.76 mg, 6.79 mmol, 60% purity, 2 eq), then the mixture was stirred at 25C for 2 hrs. The reaction mixture was quenched by saturated aq.NEECl (30 mL) and extracted with EtOAc (20 mL * 3). The combined organic layers were washed with brine (10 mL * 2), dried over NaiSC , filtered and concentrated under reduced pressure to give 4-[(lS)-l-(5-chloro-2,6-dimethyl-pyrimidin-4-yl)oxyethyl]benzonitrile (1.2 g, 3.04 mmol, 89.61% yield, 73% purity) as a yellow oil. ESI [M+H and M+3H] =288.0 and 290.0.

Reference： [1]Patent: WO2021/2986,2021,A2 .Location in patent: Paragraph 00652

28
[ 105742-66-3 ]
4-[(1S)-1-(5-chloro-2,6-dimethylpyrimidin-4-yl)oxyethyl]-N'-hydroxybenzamidine [ No CAS ]

Reference： [1]Patent: WO2021/2986,2021,A2

29
[ 105742-66-3 ]
[(Z)-[amino-[4-[(1S)-1-(5-chloro-2,6-dimethylpyrimidin-4-yl)oxyethyl]phenyl]methylene]amino]cyclopropanecarboxylate [ No CAS ]

Reference： [1]Patent: WO2021/2986,2021,A2

30
[ 105742-66-3 ]
3-[4-[(1S)-1-(5-chloro-2,6-dimethylpyrimidin-4-yl)oxyethyl]phenyl]-5-cyclopropyl-1,2,4-oxadiazole [ No CAS ]

Reference： [1]Patent: WO2021/2986,2021,A2

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Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
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H226	Flammable liquid and vapour
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
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H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
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H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
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H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 105742-66-3 ] {[proInfo.proName]}

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[ 105742-66-3 ] Synthesis Path-Downstream 1~30

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Chlorides

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Pyrimidines

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