Molecule ID: 51710

IUPAC Name: 5-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one

Description: The molecule is a 2-aminopyrimidin-4(1H)-one derivative bearing a 1,3-benzodioxol-5-ylmethyl group at the 5-position and with a 4-(5-methyl-(1H)imidazol-4-yl)-3-thiabutyl substituent attached to the 2-amino group. It is a specific histamine H2-receptor antagonist. It has a role as an anti-ulcer drug and a H2-receptor antagonist. It is a member of imidazoles, a pyrimidone and a member of benzodioxoles.

SMILES: Cc1nc[nH]c1CSCCN=c1nc(O)c(Cc2ccc3c(c2)OCO3)c[nH]1

SELFIES: [C][C][N][=C][NH1][C][=Ring1][Branch1][C][S][C][C][N][=C][N][=C][Branch1][C][O][C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][NH1][Ring1][P]

InChI: InChI=1S/C19H21N5O3S/c1-12-15(23-10-22-12)9-28-5-4-20-19-21-8-14(18(25)24-19)6-13-2-3-16-17(7-13)27-11-26-16/h2-3,7-8,10H,4-6,9,11H2,1H3,(H,22,23)(H2,20,21,24,25)

Molecular Properties:
- Polar Surface Area: 126.0 Ų
- LogP: 1.6