Molecule ID: 9869929

IUPAC Name: 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

Description: The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 4-[(3-chloro-4-methoxybenzyl)amino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid with the amino group of pyrimidin-2-ylmethylamine. Used for treatment of erectile dysfunction. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor and a vasodilator agent. It is a member of pyrimidines, an aromatic amide, an organochlorine compound, a member of prolinols and a monocarboxylic acid amide.

SMILES: COc1ccc(CN=c2[nH]c(N3CCC[C@H]3CO)ncc2C(O)=NCc2ncccn2)cc1Cl

SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][=C][NH1][C][Branch1][#Branch2][N][C][C][C][C@H1][Ring1][Branch1][C][O][=N][C][=C][Ring1][=N][C][Branch1][C][O][=N][C][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][#C][Cl]

InChI: InChI=1S/C23H26ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,12,16,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)/t16-/m0/s1

Molecular Properties:
- Polar Surface Area: 125.0 Ų
- LogP: 2.6