Molecule ID: 135398683

IUPAC Name: 6-acetyl-2-amino-3,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-4-one

Description: The molecule is a member of the class of pyrimidodiazepine 3,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-4-one bearing amino and acetyl substituents at positions 2 and 6 respectively. It has a role as a metabolite. It is a pyrimidodiazepine and a methyl ketone.

SMILES: CC(=O)C1=Nc2c(O)nc(=N)[nH]c2NCC1

SELFIES: [C][C][=Branch1][C][=O][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][N][C][C][Ring1][=N]

InChI: InChI=1S/C9H11N5O2/c1-4(15)5-2-3-11-7-6(12-5)8(16)14-9(10)13-7/h2-3H2,1H3,(H4,10,11,13,14,16)

Molecular Properties:
- Polar Surface Area: 109.0 Ų
- LogP: -1.9