CAS 330785-81-4

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1 End Use APIs
6 Related Intermediates

Chemistry

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Also known as: Ec 801-713-7, Ethyl 4-[(3-chloro-4-methoxybenzyl)amino]-2-(methylsulfanyl)pyrimidine-5-carboxylate, 801-713-7, 330785-81-4, Ethyl 4-((3-chloro-4-methoxybenzyl)amino)-2-(methylthio)pyrimidine-5-carboxylate, (5-pyrimidinecarboxylicacid, 4-[[(3-chloro-4-methoxyphenyl)methyl]amino]-2-(methylthio)-,ethyl ester)

Molecular Formula

C₁₆H₁₈ClN₃O₃S

Molecular Weight

367.9 g/mol

InChI Key

WLOQDGSMJNYRRC-UHFFFAOYSA-N

1 2D Structure

CAS 330785-81-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate

2.1.2 InChI

InChI=1S/C16H18ClN3O3S/c1-4-23-15(21)11-9-19-16(24-3)20-14(11)18-8-10-5-6-13(22-2)12(17)7-10/h5-7,9H,4,8H2,1-3H3,(H,18,19,20)

2.1.3 InChI Key

WLOQDGSMJNYRRC-UHFFFAOYSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Ec 801-713-7

2. Ethyl 4-[(3-chloro-4-methoxybenzyl)amino]-2-(methylsulfanyl)pyrimidine-5-carboxylate

3. 801-713-7

4. 330785-81-4

5. Ethyl 4-((3-chloro-4-methoxybenzyl)amino)-2-(methylthio)pyrimidine-5-carboxylate

6. (5-pyrimidinecarboxylicacid, 4-[[(3-chloro-4-methoxyphenyl)methyl]amino]-2-(methylthio)-,ethyl Ester)

7. Ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate

8. Ethyl 4-{[(3-chloro-4-methoxyphenyl)methyl]amino}-2-(methylsulfanyl)pyrimidine-5-carboxylate

9. 5-pyrimidinecarboxylicacid, 4-[[(3-chloro-4-methoxyphenyl)methyl]amino]-2-(methylthio)-, Ethyl Ester

10. Ethyl 4-[(3-chloro-4-methoxybenzyl)amino]-2-(methylthio)pyrimidine-5-carboxylate

11. 4-(3-chloro-4-methoxybenzylamino)-5-ethoxycarbonyl-2-methylthiopyrimidine

12. Wloqdgsmjnyrrc-uhfffaoysa-n

13. Mfcd17012695

14. Schembl1679801

15. Dtxsid50621709

16. Bcp28333

17. Cs-m2880

18. Akos015919121

19. Ge-0212

20. Sb57958

21. Ethyl 4-(3-chloro-4-methoxybenzylamino)-2-(methylthio)pyrimidine-5-carboxylate

22. Da-21742

23. Ns00007376

24. 2-methylthio-4-(3-chloro-4-methoxybenzylamino)-5-ethoxycarbonylpyrimidine

25. 2-methylthio-5-ethoxycarbonyl-4-(3-chloro-4-methoxybenzylamino)pyrimidine

26. Ethyl4-((3-chloro-4-methoxybenzyl)amino)-2-(methylthio)pyrimidine-5-carboxylate

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₈ClN₃O₃S
Molecular Weight	367.9 g/mol
XLogP3	4.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	98.6
Heavy Atom Count	24
Formal Charge	0
Complexity	405
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1