A1H9X
- Molecular formula
- C11 H11 N3 O2
- Molecular weight (g/mol)
- 217.23
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 5-[(phenylmethyl)amino]-1H-pyrimidine-2,4-dione
- SMILES
- c1ccc(cc1)CNC2=CNC(=O)NC2=O
- Isomeric SMILES
- c1ccc(cc1)CNC2=CNC(=O)NC2=O
- InChI
- InChI=1S/C11H11N3O2/c15-10-9(7-13-11(16)14-10)12-6-8-4-2-1-3-5-8/h1-5,7,12H,6H2,(H2,13,14,15,16)
- InChIKey
- PBRBBWKUUQNONR-UHFFFAOYSA-N
Chemical & physical properties
- HBA
- 3
- HBD
- 3
- TPSA (Ų)
- 77.75
- cLogP
- 0.68
- Chiral atoms
- 0
- Molar refractivity
- 61.45
- Rings
- 2
- Aromatic rings
- 2
- Fraction Csp³
- 0.09
- Formal charge
- 0
Calculated properties
QED0.707
NPScore-0.164591737
SAScore7.179794288