Molecule ID: 6211

IUPAC Name: 1,3-diazinane-2,4,6-trione

Description: The molecule is a barbiturate, the structure of which is that of perhydropyrimidine substituted at C-2, -4 and -6 by oxo groups. Barbituric acid is the parent compound of barbiturate drugs, although it is not itself pharmacologically active. It has a role as an allergen and a xenobiotic. It is a conjugate acid of a barbiturate, a barbiturate(2-) and a barbiturate(1-).

SMILES: O=C1N=C(O)CC(O)=N1

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

InChI: InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)

Molecular Properties:
- Polar Surface Area: 75.3 Ų
- LogP: -1.5