330785-83-6

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Also known as: 330785-83-6, 5-pyrimidinecarboxylic acid,4-[[(3-chloro-4-methoxyphenyl)methyl]amino]-2-[(2s)-2-(hydroxymethyl)-1-pyrrolidinyl]-, ethyl ester, Ethyl (s)-4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylate, Ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2s)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate, Schembl1679795, Dtxsid501106735

Molecular Formula

C₂₀H₂₅ClN₄O₄

Molecular Weight

420.9 g/mol

InChI Key

NUTJUOHYJBWTSH-AWEZNQCLSA-N

1 2D Structure

CAS 330785-83-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate

2.1.2 InChI

InChI=1S/C20H25ClN4O4/c1-3-29-19(27)15-11-23-20(25-8-4-5-14(25)12-26)24-18(15)22-10-13-6-7-17(28-2)16(21)9-13/h6-7,9,11,14,26H,3-5,8,10,12H2,1-2H3,(H,22,23,24)/t14-/m0/s1

2.1.3 InChI Key

NUTJUOHYJBWTSH-AWEZNQCLSA-N

2.1.4 Canonical SMILES

CCOC(=O)C1=CN=C(N=C1NCC2=CC(=C(C=C2)OC)Cl)N3CCCC3CO

2.1.5 Isomeric SMILES

CCOC(=O)C1=CN=C(N=C1NCC2=CC(=C(C=C2)OC)Cl)N3CCC[C@H]3CO

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 330785-83-6

2. 5-pyrimidinecarboxylic Acid,4-[[(3-chloro-4-methoxyphenyl)methyl]amino]-2-[(2s)-2-(hydroxymethyl)-1-pyrrolidinyl]-, Ethyl Ester

3. Ethyl (s)-4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylate

4. Ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2s)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate

5. Schembl1679795

6. Dtxsid501106735

7. Amy36869

8. Mfcd17012696

9. Zinc52537274

10. Akos015993985

11. Ge-0219

12. Cs-0163089

13. C74689

14. Ec 809-849-9

15. A854818

16. (s)-ethyl 4-(3-chloro-4-methoxybenzylamino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylate;(s)-ethyl 4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylate

17. (s)-ethyl4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylate

18. 4-[(3-chloro-4-methoxybenzyl)amino]-2-[(2s)-2-(hydroxymethyl)pyrrolidine-1-yl]pyrimidine-5-carboxylic Acid Ethyl Ester

19. Ethyl (s)-4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)tetrahydropyrrole-1-yl)-5-pyrimidine Carboxylate

20. Ethyl 4-((3-chloro-4-methoxy-phenyl)methylamino)-2-((2s)-2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylate

21. Ethyl 4-[(3-chloro-4-methoxybenzyl)amino]-2-[(2s)-2-(hydroxymethy L)-1-pyrrolidinyl]-5-pyrimidinecarboxylate

22. Ethyl 4-[[(3-chloro-4-methoxyphenyl)methyl]amino]-2-[(2s)-2-(hydroxymethyl)-1-pyrrolidinyl]-5-pyrimidinecarboxylate

23. Ethyl 4-{[(3-chloro-4-methoxyphenyl)methyl]amino}-2-[(2s)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate

2.3 Create Date

2011-05-20

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₅ClN₄O₄
Molecular Weight	420.9 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	9
Exact Mass	420.1564330 g/mol
Monoisotopic Mass	420.1564330 g/mol
Topological Polar Surface Area	96.8 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	529
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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