330785-84-7

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Also known as: 330785-84-7, 5-pyrimidinecarboxylic acid, 4-[[(3-chloro-4-methoxyphenyl)methyl]amino]-2-[(2s)-2-(hydroxymethyl)- 1-pyrrolidinyl]-, (s)-4-(3-chloro-4-methoxybenzylamino)-5-carboxy-2-(2-hydroxymethyl-1-pyrrolidinyl)pyrimidine, 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2s)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid, Schembl1679522, Dtxsid50736468

Molecular Formula

C₁₈H₂₁ClN₄O₄

Molecular Weight

392.8 g/mol

InChI Key

KJYHORVTWSYSQP-LBPRGKRZSA-N

1 2D Structure

330785-84-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C18H21ClN4O4/c1-27-15-5-4-11(7-14(15)19)8-20-16-13(17(25)26)9-21-18(22-16)23-6-2-3-12(23)10-24/h4-5,7,9,12,24H,2-3,6,8,10H2,1H3,(H,25,26)(H,20,21,22)/t12-/m0/s1

2.1.3 InChI Key

KJYHORVTWSYSQP-LBPRGKRZSA-N

2.1.4 Canonical SMILES

COC1=C(C=C(C=C1)CNC2=NC(=NC=C2C(=O)O)N3CCCC3CO)Cl

2.1.5 Isomeric SMILES

COC1=C(C=C(C=C1)CNC2=NC(=NC=C2C(=O)O)N3CCC[C@H]3CO)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 330785-84-7

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

3. (s)-4-(3-chloro-4-methoxybenzylamino)-5-carboxy-2-(2-hydroxymethyl-1-pyrrolidinyl)pyrimidine

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

5. Schembl1679522

6. Dtxsid50736468

7. Amy22103

8. Mfcd18072441

9. Zinc95830664

10. Akos022175110

11. Ds-6515

12. Ac-27746

13. Cs-0150580

14. C74690

15. A854819

16. J-517940

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

18. (s)-4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)tetrahydropyrrole-1-yl)-5-pyrimidine Carboxylic Acid

19. 4-[(3-chloro-4-methoxybenzyl)amino]-2-[(2s)-2-(hydroxymethyl)pyrrolidine-1-yl]pyrimidine-5-carboxylic Acid

20. 4-{[(3-chloro-4-methoxyphenyl)methyl]amino}-2-[(2s)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic Acid

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₁ClN₄O₄
Molecular Weight	392.8 g/mol
XLogP3	3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	392.1251329 g/mol
Monoisotopic Mass	392.1251329 g/mol
Topological Polar Surface Area	108 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	500
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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