[ CAS No. 1780-36-5 ] {[proInfo.proName]}

Name: 1780-36-5|2,4,6-Trichloro-5-methylpyrimidine|98%
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SKU: A170992
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Quality Control of [ 1780-36-5 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 1780-36-5 ]

CAS No. :	1780-36-5	MDL No. :	MFCD00233525
Formula :	C₅H₃Cl₃N₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VTSWSQGDJQFXHB-UHFFFAOYSA-N
M.W :	197.45	Pubchem ID :	232789
Synonyms :	2,4,6-Trichloro-5-methylpyrimidine

Calculated chemistry of [ 1780-36-5 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.03
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) :	-5.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	3.45
Log Po/w (WLOGP) :	2.75
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	3.32
Consensus Log Po/w :	2.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.68
Solubility :	0.0411 mg/ml ; 0.000208 mol/l
Class :	Soluble
Log S (Ali) :	-3.67
Solubility :	0.042 mg/ml ; 0.000212 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.89
Solubility :	0.0253 mg/ml ; 0.000128 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Safety of [ 1780-36-5 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 1780-36-5 ]

* 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.

Upstream synthesis route of [ 1780-36-5 ]
Downstream synthetic route of [ 1780-36-5 ]

[ 1780-36-5 ] Synthesis Path-Upstream 1~9

1
[ 1780-36-5 ]
[ 2036-41-1 ]

Reference： [1] Chemische Berichte, 1957, vol. 90, p. 738,745

2
[ 1780-36-5 ]
[ 2036-41-1 ]
[ 22536-61-4 ]

Reference： [1] Chemische Berichte, 1905, vol. 38, p. 3397

3
[ 1780-36-5 ]
[ 50840-23-8 ]

Reference： [1] Chemische Berichte, 1905, vol. 38, p. 3397

4
[ 1780-36-5 ]
[ 2036-41-1 ]
[ 22536-61-4 ]

Reference： [1] Chemische Berichte, 1905, vol. 38, p. 3397

5
[ 1780-36-5 ]
[ 22433-68-7 ]

Reference： [1] Chemische Berichte, 1905, vol. 38, p. 3397

6
[ 2565-47-1 ]
[ 1780-36-5 ]

Yield	Reaction Conditions	Operation in experiment
64.2%	With trichlorophosphate In dichloromethane; <i>N</i>,<i>N</i>-dimethyl-aniline	(b) Production of 5-methyl-2,4,6-trichloropyrimidine 450 ml (2.94 mols) of phosphorus oxychloride are placed into a 2-liter flask, and 49.3 ml (0.39 mol) of commercial N,N-dimethylaniline are slowly added with cooling and stirring. There are then added portionwise, within 20 minutes, 142 g (1 mol) of methylbarbituric acid, which produces an exothermic reaction. The reaction mixture is allowed to heat up, and is finally refluxed for 5 hours until the evolution of gas has ceased. The suspension is subsequently slowly poured into water, care being taken that the temperature remains at 25°-30° C. The aqueous suspension is filtered with suction, and the filter residue is dissolved in 250 ml of dichloromethane; the solution is filtered until clear, and extracted twice with 250 ml of ice-water each time. The organic phase is then dried, concentrated by evaporation, and the residue occurring in crystalline form is dried in vacuo. The yield is 126.7 g of crystalline 5-methyl-2,4,6-trichloropyrimidine, which melts at 67°-68° C. (yield=64.2percent of theory).

Reference： [1] Patent: US4741760, 1988, A,

7
[ 2417-22-3 ]
[ 1780-36-5 ]
[ 1627-28-7 ]

Reference： [1] Organic Letters, 2007, vol. 9, # 9, p. 1639 - 1641

8
[ 10025-87-3 ]
[ 1780-36-5 ]

Reference： [1] Chemische Berichte, 1905, vol. 38, p. 3397

9
[ 2417-22-3 ]
[ 1780-36-5 ]
[ 1627-28-7 ]

Reference： [1] Organic Letters, 2007, vol. 9, # 9, p. 1639 - 1641

[ 1780-36-5 ] Synthesis Path-Downstream 1~56

2
[ 1780-36-5 ]
[ 104-78-9 ]
N,N-diethyl-N'-(2,6-dichloro-5-methyl-pyrimidin-4-yl)-propanediyldiamine [ No CAS ]

Reference： [1]Journal of the Chemical Society,1947,p. 726,731

3
[ 1780-36-5 ]
[ 2036-41-1 ]

Reference： [1]Chemische Berichte,1957,vol. 90,p. 738,745

4
[ 1780-36-5 ]
[ 2036-41-1 ]
[ 22536-61-4 ]

Reference： [1]Chemische Berichte,1905,vol. 38,p. 3397

5
[ 1780-36-5 ]
[ 71735-34-7 ]

Reference： [1]Chemische Berichte,1905,vol. 38,p. 3397

6
[ 1780-36-5 ]
[ 952004-10-3 ]

Reference： [1]Chemische Berichte,1905,vol. 38,p. 3397
[2]Chemische Berichte,1905,vol. 38,p. 3397

7
[ 1780-36-5 ]
[ 95520-61-9 ]

Yield	Reaction Conditions	Operation in experiment
75%	In 1,2-dimethoxyethane; water;	(c) Production of 4-amino-2,6-dichloro-5-methylpyrimidine 39.5 g (0.2 mol) of <strong>[1780-36-5]5-methyl-2,4,6-trichloropyrimidine</strong> are dissolved in 250 ml of dimethoxyethane, and ammonia gas is then introduced at room temperature until the solution is saturated. A white suspension is formed, which is stirred for 12 hours at room temperature; it is subsequently concentrated in a rotary evaporator, and 200 ml of water are added to the residue. The formed suspension is filtered and the precipitate is dried. The mother liquor is concentrated to half the volume, filtered, and the precipitate is dried. There are thus obtained 26.4 g of crude product, which is recrystallized from acetonitrile/water (5:1); m.p. 193-194 C. (yield=75% of theory). Analysis: calculated: C 33.74%, H 2.83%, N 23.61%, Cl 39.83%, found: C 33.80%, H 2.87%, N 23.44%, Cl 39.51%.

Reference： [1]Patent: US4741760,1988,A
[2]Chemische Berichte,1905,vol. 38,p. 3397

8
[ 1780-36-5 ]
[ 1780-37-6 ]

Reference： [1]Angewandte Chemie - International Edition,2006,vol. 45,p. 7262 - 7265
[2]Pharmaceutical Bulletin,1953,vol. 1,p. 387,389
[3]Pharmaceutical Bulletin,1953,vol. 1,p. 387,389

9
[ 7556-55-0 ]
[ 1780-36-5 ]
[ 84727-78-6 ]

Reference： [1]Journal of Medicinal Chemistry,1986,vol. 29,p. 1394 - 1398

10
[ 1780-36-5 ]
[ 7732-18-5 ]
zinc dust [ No CAS ]
[ 2036-41-1 ]
[ 22536-61-4 ]

Reference： [1]Chemische Berichte,1905,vol. 38,p. 3397

11
[ 1780-36-5 ]
[ 7664-41-7 ]
[ 71735-34-7 ]

Reference： [1]Chemische Berichte,1905,vol. 38,p. 3397

12
[ 1780-36-5 ]
[ 7664-41-7 ]
[ 952004-10-3 ]

Reference： [1]Chemische Berichte,1905,vol. 38,p. 3397

13
[ 1780-36-5 ]
[ 7664-41-7 ]
[ 95520-61-9 ]

Reference： [1]Chemische Berichte,1905,vol. 38,p. 3397

15
sodium salt of/the/ 5-methyl-barbituric acid [ No CAS ]
[ 1780-36-5 ]

Reference： [1]Chemische Berichte,1905,vol. 38,p. 3397

16
5-methyl-barbituric acid ; sodium salt [ No CAS ]
[ 10025-87-3 ]
[ 1780-36-5 ]

Reference： [1]Chemische Berichte,1905,vol. 38,p. 3397

17
[ 1780-36-5 ]
[ 903640-27-7 ]
[ 129230-12-2 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydrogencarbonate; In ethanol; dichloromethane; water; acetone;	STR692 2.89 g (0.0344 mol) of sodium hydrogencarbonate and 10 ml of water are added to 2.94 g (0.0172 mol) of 1-(2-hydroxyethyl)-4-hydroximino-3-methylpyrazolin-5-one and 3.4 g (0.0172 mol) of <strong>[1780-36-5]5-methyl-2,4,6-trichloropyrimidine</strong> (cf., for example, EP 126,711) in 100 ml of acetone, the mixture is stirred at room temperature for 15 hours and then concentrated in vacuo, the residue is taken up in dichloromethane, the mixture is washed with water, dried over sodium sulphate and concentrated again in vacuo, and the residue is purified by stirring with ethanol. 3.0 g (53% of theory) of 4-[(2,6-dichloro-5-methylpyrimidin-4-yl)-oximino]-1-(2-hydroxyethyl)-3-methylpyrazolin-5-one of melting point 120 C. are obtained.
	With sodium hydrogencarbonate; In ethanol; dichloromethane; water; acetone;	STR691 2.89 g (0.0344 mol) of sodium hydrogencarbonate and 10 ml of water are added to 2.94 g (0.0172 mol) of 1-(2-hydroxyethyl)-4-hydroximino-3-methylpyrazolin-5-one and 3.4 g (0.0172 mol) of <strong>[1780-36-5]5-methyl-2,4,6-trichloropyrimidine</strong> (cf., for example, EP No. 126,711) in 100 ml of acetone, the mixture is stirred at room temperature for 15 hours and then concentrated in vacuo, the residue is taken up in dichloromethane, the mixture is washed with water, dried over sodium sulphate and concentrated again in vacuo, and the residue is purified by stirring with ethanol. 3.0 g (53% of theory) of 4-[(2,6-dichloro-5-methylpyrimidin-4-yl)-oximino]-1-(2-hydroxyethyl)-3-methylpyrazolin-5-one of melting point 120 C. are obtained.

Reference： [1]Patent: US4968687,1990,A
[2]Patent: US4988718,1991,A

18
sodium-salt of/the/ 5-methyl-barbituric acid [ No CAS ]
[ 1780-36-5 ]

Reference： [1]Chemische Berichte,1957,vol. 90,p. 738,745

19
[ 2417-22-3 ]
[ 1780-36-5 ]
[ 1627-28-7 ]

Reference： [1]Organic Letters,2007,vol. 9,p. 1639 - 1641

20
2,4,6-trihydroxy-5-methylpyrimidine [ No CAS ]
[ 1780-36-5 ]

Yield	Reaction Conditions	Operation in experiment
93%	With N-ethyl-N,N-diisopropylamine; trichlorophosphate; at 6 - 100℃; for 5.0h;	Disperse 100 g of 2,4,6-trihydroxy-5-methylpyrimidine in 375 ml of phosphorus oxychloride,Cool to 6 ,Add 60 ml of diisopropylethylamine dropwise,Produces a lot of white smoke and the temperature rises noticeably,After the addition of diisopropylethylamine is completed,After the temperature was raised to 100 C, the chlorination reaction was performed for 5 hours.The mixture was cooled at 25 C and concentrated under reduced pressure to remove excess phosphorus oxychloride.Pour the residue slowly into 1 kg of crushed ice and stir for about 1 hour, extract with 200 ml of ethyl acetate, wash with saturated sodium bicarbonate aqueous solution to pH neutrality, and then once with saturated sodium chloride aqueous solution, then use Dry over anhydrous sodium sulfate, filter to remove the desiccant, and concentrate to obtain a crude product.Recrystallization from n-hexane gave 130 g of the product 2,4,6, -trichloro-5-methylpyrimidine, with a purity of more than 98% and a yield of 93%.

Reference： [1]Patent: CN110372599,2019,A .Location in patent: Paragraph 0018; 0021-0028
[2]Angewandte Chemie - International Edition,2006,vol. 45,p. 7262 - 7265

21
[ 1780-36-5 ]
5-methyl-2,4,6-triazidopyrimidine [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2006,vol. 45,p. 7262 - 7265

22
[ 1780-36-5 ]
[ 50840-23-8 ]

Reference： [1]Chemische Berichte,1905,vol. 38,p. 3397

23
[ 1780-36-5 ]
[ 22433-68-7 ]

Reference： [1]Chemische Berichte,1905,vol. 38,p. 3397

24
[ 1780-36-5 ]
[ 18588-37-9 ]

Reference： [1]Chemische Berichte,1905,vol. 38,p. 3397
[2]Chemische Berichte,1905,vol. 38,p. 3397

25
[ 1780-36-5 ]
[ 162706-07-2 ]

Reference： [1]Chemische Berichte,1905,vol. 38,p. 3397

26
[ 1780-36-5 ]
6-iodo-5-methyl-pyrimidin-4-ylamine [ No CAS ]

Reference： [1]Chemische Berichte,1905,vol. 38,p. 3397

27
[ 2565-47-1 ]
[ 1780-36-5 ]

Yield	Reaction Conditions	Operation in experiment
64.2%	With trichlorophosphate; In dichloromethane; N,N-dimethyl-aniline;	(b) Production of 5-methyl-2,4,6-trichloropyrimidine 450 ml (2.94 mols) of phosphorus oxychloride are placed into a 2-liter flask, and 49.3 ml (0.39 mol) of commercial N,N-dimethylaniline are slowly added with cooling and stirring. There are then added portionwise, within 20 minutes, 142 g (1 mol) of methylbarbituric acid, which produces an exothermic reaction. The reaction mixture is allowed to heat up, and is finally refluxed for 5 hours until the evolution of gas has ceased. The suspension is subsequently slowly poured into water, care being taken that the temperature remains at 25-30 C. The aqueous suspension is filtered with suction, and the filter residue is dissolved in 250 ml of dichloromethane; the solution is filtered until clear, and extracted twice with 250 ml of ice-water each time. The organic phase is then dried, concentrated by evaporation, and the residue occurring in crystalline form is dried in vacuo. The yield is 126.7 g of crystalline 5-methyl-2,4,6-trichloropyrimidine, which melts at 67-68 C. (yield=64.2% of theory).

Reference： [1]Patent: US4741760,1988,A

28
[ 7556-55-0 ]
[ 1780-36-5 ]
2-N-formyl-piperazino-4,6-dichloro-5-methylpyrimidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In toluene;	(1) To a solution of 32 g of 1-methyl-4-formylpiperazine, prepared as indicated by J. Pharm. Soc. Japan, 74, 1049-1051, (1954), in 250 ml of toluene, maintained at 80 C., was added a solution of 49.4 g of <strong>[1780-36-5]2,4,6-trichloro-5-methylpyrimidine</strong> (prepared as indicated in Pharm. Bull. 1, 387-390, 1953) in 250 ml of toluene. The reaction mixture was heated for 4 hours at a temperature of 80 C.-85 C., and then for 2 hours under reflux. The reaction mixture was then filtrated, the filtrate evaporated under reduced pressure and the residue fixed on a silica gel column. By elution with a 9/1 toluene-methanol mixture were obtained 26.3 g of 2-N-formyl-piperazino-4,6-dichloro-5-methylpyrimidine.

Reference： [1]Patent: US4535080,1985,A

29
[ 1780-36-5 ]
[ 93416-51-4 ]

Yield	Reaction Conditions	Operation in experiment
	With sulfur trioxide; In diethyl ether;	EXAMPLE 6 2,4,6-Trichloropyrimidine-5-carboxylic acid (intermediate) 19.8 g (0.1 mol) of <strong>[1780-36-5]5-methyl-2,4,6-trichloropyrimidine</strong> are introduced into 100 ml of fuming sulfuric acid (SO3 content 25%), and with heating to 38 C. the solid substance goes into solution. There are then added 15.8 g (0.15 mol) of 95% chromium trioxide in flake form, and the reaction mixture is kept at 45-50 C. by occasional slight cooling. The exothermic reaction has subsided after 2 hours. The suspension is stirred for a further 15 hours at 45-50 C., and then dropped onto 200 g of ice, the temperature being held at a maximum of 5 C. by addition external cooling. The formed precipitate is filtered off, dried by suction, and dissolved in diethyl ether. The ether solution is dried over magnesium sulfate and evaporated to dryness. The yield is 5.2 g (23% of theory) of 2,4,6-trichloropyrimidine-5-carboxylic acid, m.p. 155-157 C. The starting pyrimidine used in the above Example can be produced according to Chem. Ber. 90, 728 (1957).

Reference： [1]Patent: US4507146,1985,A

30
[ 1780-36-5 ]
[ 1269417-70-0 ]

Reference： [1]Synthesis,2010,p. 4119 - 4130

31
[ 1780-36-5 ]
1-(3-(5-methyl-4-morpholino-6-((R)-tetrahydrofuran-3-ylamino)pyrimidin-2-yl)phenoxy)-3-(methylamino)propan-2-ol [ No CAS ]

Reference： [1]Patent: WO2014/144169,2014,A1
[2]Patent: WO2016/44641,2016,A2

32
[ 1780-36-5 ]
5-methyl-6-morpholino-2-(3-(oxiran-2-ylmethoxy)phenyl)-N-((R)-tetrahydrofuran-3-yl)pyrimidin-4-amine [ No CAS ]

Reference： [1]Patent: WO2014/144169,2014,A1
[2]Patent: WO2016/44641,2016,A2

33
[ 1780-36-5 ]
(R)-3-(4-chloro-5-methyl-6-(tetrahydrofuran-3-ylamino)pyrimidin-2-yl)phenol [ No CAS ]

Reference： [1]Patent: WO2014/144169,2014,A1
[2]Patent: WO2016/44641,2016,A2

34
[ 1780-36-5 ]
(R)-3-(5-methyl-4-morpholino-6-(tetrahydrofuran-3-ylamino)pyrimidin-2-yl)phenol [ No CAS ]

Reference： [1]Patent: WO2014/144169,2014,A1
[2]Patent: WO2016/44641,2016,A2

35
[ 1780-36-5 ]
[ 1072015-52-1 ]
(R)-2,6-dichloro-5-methyl-N-(tetrahydrofuran-3-yl)pyrimidin-4-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
53%	With triethylamine; In ethanol; at -40 - 20℃; for 14.0h;	A mixture of <strong>[1780-36-5]2,4,6-trichloro-5-methylpyrimidine</strong> (2 g, 10.2 mmol), (R)- tetrahydro- furan-3-amine hydrochloride (1.12 g, 9.2 mmol) and Et3N (2.1 g, 20.3 mmol) in EtOH (20 mL) was stirred at room temperature for 14h., concentrated under vacuum and the residue was purified by chromatographic column on silica gel (EtO Ac/petroleum ether, gradient elution, from 1/10 to 2/1) to give the (R)-2,6-dichloro-5-methyl-N- (tetrahydrofuran -3-yl)pyrimidin-4-amine (1.25 g, 53% yield) as a white solid. ESI-LCMS (m/z): 248.1
53%	With triethylamine; In ethanol; at 20℃; for 14.0h;	[00275] Step 1: Synthesis of (R)-2,6-dichloro-5-methyl-N-(tetrahydrofuran-3-yl) pyrimidin-4-amine. A mixture of <strong>[1780-36-5]2,4,6-trichloro-5-methylpyrimidine</strong> (2 g, 10.2 mmol), (R)- tetrahydro- furan-3-amine hydrochloride (1.12 g, 9.2 mmol) and Et3N (2.1 g, 20.3 mmol) in EtOH (20 mL) was stirred at room temperature for 14h., concentrated under vacuum and the residue was purified by chromatographic column on silica gel (EtOAc/petroleum ether, gradient elution, from 1/10 to 2/1) to give the (R)-2,6-dichloro-5-methyl-N- (tetrahydrofuran -3-yl)pyrimidin-4-amine (1.25 g, 53% yield) as a white solid. ESI-LCMS (m/z): 248.1[M+1]+.

Reference： [1]Patent: WO2014/144169,2014,A1 .Location in patent: Paragraph 00275
[2]Patent: WO2016/44641,2016,A2 .Location in patent: Paragraph 00275

36
[ 1780-36-5 ]
ethyl 2,6-dichloro-5-methylpyrimidine-4-carboxylate [ No CAS ]

Reference： [1]Patent: WO2014/195323,2014,A1
[2]Patent: WO2020/1448,2020,A1

37
[ 1780-36-5 ]
[ 97674-02-7 ]
2,4-dichloro-6-(1-ethoxyvinyl)-5-methylpyrimidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
49%	With bis-triphenylphosphine-palladium(II) chloride; In N,N-dimethyl-formamide; at 100℃; for 1.5h;Inert atmosphere;	Intermediate 81 l-ethoxyvinyl)-5-methylpyrimidine 2,4,6-Trichloro-5-methylpyrimidine (2.0 g, 10.13 mmol) and bis(triphenylphosphine)palladium chloride (0.142 g, 0.20 mmol) in DMF (40 mL) was degased. Tributyl(l-ethoxyvinyl)stannane (3.59 mL, 10.64 mmol) was added. The mixture was heated at 100C for 1.5 h under nitrogen atmosphere. The mixture was poured into a solution of KF (6 g) in water (100 mL). MTBE (100 mL) was added mixture was for stirred 10 min. The solid was removed by filtration and was washed with MTBE (60 mL). The organic phase was washed with water, dried over sodium sulfate and evaporated. The mixture was purified by column chromatogaphy eluting with DCM to give the title compound as a solid, 1.15 g (49%). MS (APCI+) m/z 333 (M+H)+. XH NMR (400 MHz, CHLOROFORM-cf): delta ppm 1.40 (t, 3 H), 2.41 (s, 3 H), 3.94 (q, 2 H), 4.58 (d, 1 H), 4.79 (d, 1 H).

Reference： [1]Patent: WO2014/195323,2014,A1 .Location in patent: Page/Page column 61
[2]Patent: WO2020/1448,2020,A1 .Location in patent: Page/Page column 39; 259-260

38
[ 1780-36-5 ]
N-benzyl-2-chloro-6-methoxy-5-methylpyrimidin-4-amine [ No CAS ]

Reference： [1]Patent: WO2015/89218,2015,A1

39
[ 1780-36-5 ]
1-(4-(benzylamino)-6-methoxy-5-methylpyrimidin-2-yl)-2-methyl-1H-indole-4-carbonitrile [ No CAS ]

Reference： [1]Patent: WO2015/89218,2015,A1

40
[ 1780-36-5 ]
1-(4-(benzylamino)-6-methoxy-5-methylpyrimidin-2-yl)-2-methyl-1H-indole-4-carboxamide [ No CAS ]

Reference： [1]Patent: WO2015/89218,2015,A1

41
[ 1780-36-5 ]
[ 124-41-4 ]
2,4-dichloro-6-methoxy-5-methylpyrimidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
82%	In tetrahydrofuran; methanol; at 0℃; for 0.666667h;	To a solution of <strong>[1780-36-5]2,4,6-trichloro-5-methylpyrimidine</strong> 1(100 mg, 0.5 mmol) in TFIF (30 mL) was added sodium methoxide (22 mg, 0.4 mmol) dropwise via syringe at 0C. The reaction mixture was stirred at 0C foradditional 40 mins and subsequently warmed up to room temperature over 1 hour. The precipitate was filtered off, and the volatiles were evaporated under reduced pressure to afford the 2 ,4-dichloro-6-methoxy-5 -methylp yrmmidine 2 (80 mg, 82%) as white solid that was used in the next step without any further purification. LRMS (M + H+) m/z: calcd 192.99; found 193.

Reference： [1]Patent: WO2015/89218,2015,A1 .Location in patent: Page/Page column 143

42
[ 2417-22-3 ]
[ 1780-36-5 ]

Yield	Reaction Conditions	Operation in experiment
	With phosphoric acid; trichlorophosphate; at 100℃; for 0.75h;	To a solution of 5-methylpyrimidine-2,4,6(1 H,3H,5H)-trione a3 (15.0 g, 105 mmol) in POC (158 g, 1035 mmol) was added H3PO4 (2 mL) and the reaction mixture was heated at 100 C for 45 min. Progress of the reaction was monitored by TLC. After completion, the reaction mixture was poured into ice, filtered and dried under vacuum to afford 8 g of crude 2,4,6- trichloro-5-methylpyrimidine a4 as a white solid, which was used in next step without any further purification

Reference： [1]Patent: WO2019/105913,2019,A1 .Location in patent: Page/Page column 18

43
[ 1780-36-5 ]
6-(2-(fluoromethyl)-4-(furo[3,2-c]pyridin-4-yloxy)phenyl)-5-methylpyrimidine-2,4(1 H,3H)-dione [ No CAS ]

Reference： [1]Patent: WO2019/105913,2019,A1

44
[ 1780-36-5 ]
[ 1627-28-7 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide; In water; for 1.5h;Reflux;	A stirred solution of crude 2,4,6-trichloro-5-methylpyrimidine a4 (8.00 g, 40.8 mmol) in a 10% aqueous solution of NaOH (75 mL) was heated to reflux for 1.5 h. Progress of the reaction was monitored by TLC and LCMS. After completion, the reaction mixture was acidified to pH 2 with a 2 N aqueous solution of HCI, filtered and dried under vacuum to afford 4.8 g of 6- chloro-5-methylpyrimidine-2,4(1 H,3H)-dione a5 as a white solid, which was used in next step without any further purification. Yield (crude): 21 % 1H NMR (400 MHz, DMSO -cfe) d 11.78 (s, 1 H), 1 1.29 (s, 1 H), 1.80 (s, 3H).

Reference： [1]Patent: WO2019/105913,2019,A1 .Location in patent: Page/Page column 18

45
[ 1780-36-5 ]
[ 31458-38-5 ]

Reference： [1]Patent: WO2019/105913,2019,A1

46
[ 1780-36-5 ]
C₃₀H₄₂N₆O₄ [ No CAS ]

Reference： [1]Patent: CN110343095,2019,A

47
[ 1780-36-5 ]
C₃₁H₄₄N₆O₄ [ No CAS ]

Reference： [1]Patent: CN110343095,2019,A

48
[ 1780-36-5 ]
N₁-(3-(4-(3,5-dimethylisoxazol-4-yl)-5-methyl-6-((tetrahydro-2H-pyran-4-yl)amino)pyrimidin-2-yl)benzyl)-N₁,N₂-dimethylethane-1,2-diamine [ No CAS ]

Reference： [1]Patent: CN110343095,2019,A

49
[ 1780-36-5 ]
C₃₀H₄₄ClN₅O₅ [ No CAS ]

Reference： [1]Patent: CN110343095,2019,A

50
[ 1780-36-5 ]
C₃₅H₄₈N₆O₅ [ No CAS ]

Reference： [1]Patent: CN110343095,2019,A

51
[ 1780-36-5 ]
N₁-methyl-N₂-(3-(5-methyl-4-(pyridin-4-yl)-6-((tetrahydro-2H-pyran-4-yl)amino)pyrimidin-2-yl)benzyl)ethane-1,2-diamine [ No CAS ]

Reference： [1]Patent: CN110343095,2019,A

52
[ 1780-36-5 ]
C₂₂H₂₉ClN₄O₃ [ No CAS ]

Reference： [1]Patent: CN110343095,2019,A

53
[ 1780-36-5 ]
C₂₇H₃₅N₅O₄ [ No CAS ]

Reference： [1]Patent: CN110343095,2019,A

54
[ 1780-36-5 ]
C₂₂H₂₇N₅O₂ [ No CAS ]

Reference： [1]Patent: CN110343095,2019,A

55
[ 38041-19-9 ]
[ 1780-36-5 ]
C₁₀H₁₃Cl₂N₃O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
70%	With triethylamine; In ethanol; at 20℃;Cooling with ice;	In a round bottom flask was added <strong>[1780-36-5]2,4,6-trichloro-5-methylpyrimidine</strong> (7.75 g, 39.3 mmol),100 mL of ethanol was dissolved, and triethylamine (11 mL, 78.6 mmol) was added.4-amino-tetrahydropyran (3.77g, 37.3mmol) under ice-cooling,The temperature was slowly raised to room temperature and the reaction was performed overnight. The sample was directly spin-dried and mixed on the column. The intermediate a was obtained by column chromatography as a white solid product 6.92 g with a yield of 70%

Reference： [1]Patent: CN110343095,2019,A .Location in patent: Paragraph 0086-0091

56
[ 1780-36-5 ]
5-methyl-6-chlorouracil [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
89%	With sodium hydroxide; In water; for 15.0h;Reflux;	Using a three-necked flask, add 19.7 g (0.1 mol, 1 eq) of freshly prepared <strong>[1780-36-5]5-methyl-2,4,6-trichloropyrimidine</strong>, 24 g (0.6 mol, 6 eq) of sodium hydroxide, 160 ml of water, and heat to reflux for 15 h. After the reaction, it is cooled, filtered to remove a small amount of insoluble matter, cooled, the filtrate is acidified with hydrochloric acid, and a total of 29 g (0.24 mol, 30%, 2.4 eq) of hydrochloric acid is added dropwise; cooled to an internal temperature of 15-20 C, filtered, and the filter cake is watered After washing, the filtrate was strongly acidic and dried to obtain 15.7 g of 5-methyl-6-chlorouracil as a solid product with a yield of 89%.

Reference： [1]Patent: CN110437161,2019,A .Location in patent: Paragraph 0018-0032

Same Skeleton Products

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Historical Records

Related Functional Groups of
[ 1780-36-5 ]

Chlorides

[ 1780-38-7 ]

2,4,6-Trichloro-5-ethylpyrimidine

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[ 4316-97-6 ]

4,6-Dichloro-5-methylpyrimidine

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2,4,6-Trichloropyrimidine-5-carbaldehyde

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2,4,6-Trichloro-5-cyanopyrimidine

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[ 1780-42-3 ]

2,4,6-Trichloro-5-isopropylpyrimidine

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Related Parent Nucleus of
[ 1780-36-5 ]

Pyrimidines

[ 1780-38-7 ]

2,4,6-Trichloro-5-ethylpyrimidine

Similarity: 0.91

[ 4316-97-6 ]

4,6-Dichloro-5-methylpyrimidine

Similarity: 0.90

[ 50270-27-4 ]

2,4,6-Trichloropyrimidine-5-carbaldehyde

Similarity: 0.88

[ 3029-64-9 ]

2,4,6-Trichloro-5-cyanopyrimidine

Similarity: 0.88

[ 1780-42-3 ]

2,4,6-Trichloro-5-isopropylpyrimidine

Similarity: 0.87

Ghs Precautionary Statements

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Prevention
Code	Phrase
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Response
Code	Phrase
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P304	IF INHALED:
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P320
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P321
P322
P330	Rinse mouth.
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P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
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P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
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P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
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P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
{[ item.p_purity ]}	{[ item.pr_size ]}	{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]}	{[ getRatePrice(item.pr_usd, 1,1) ]}	Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]}	{[ item.pr_usastock ]}	Inquiry -	{[ item.pr_chinastock ]}	Inquiry -

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
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
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H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
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
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
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. 1780-36-5 ] {[proInfo.proName]}

Quality Control of [ 1780-36-5 ]

Related Doc. of [ 1780-36-5 ]

Product Details of [ 1780-36-5 ]

Calculated chemistry of [ 1780-36-5 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1780-36-5 ]

Application In Synthesis of [ 1780-36-5 ]

[ 1780-36-5 ] Synthesis Path-Upstream 1~9

[ 1780-36-5 ] Synthesis Path-Downstream 1~56

Related Functional Groups of [ 1780-36-5 ]

Chlorides

Related Parent Nucleus of [ 1780-36-5 ]

Pyrimidines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

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[ 1780-36-5 ]

Related Parent Nucleus of
[ 1780-36-5 ]