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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

CAS 330785-83-6
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 Weight 420.9 g/mol
Molecular Formula C20H25ClN4O4
XLogP33.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass420.1564330 g/mol
Monoisotopic Mass420.1564330 g/mol
Topological Polar Surface Area96.8 Ų
Heavy Atom Count29
Formal Charge0
Complexity529
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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