A1H9S
- Molecular formula
- C12 H13 N3 O2
- Molecular weight (g/mol)
- 231.25
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 5-(2-phenylethylamino)-1H-pyrimidine-2,4-dione
- SMILES
- c1ccc(cc1)CCNC2=CNC(=O)NC2=O
- Isomeric SMILES
- c1ccc(cc1)CCNC2=CNC(=O)NC2=O
- InChI
- InChI=1S/C12H13N3O2/c16-11-10(8-14-12(17)15-11)13-7-6-9-4-2-1-3-5-9/h1-5,8,13H,6-7H2,(H2,14,15,16,17)
- InChIKey
- YTAWLGVMCALKQG-UHFFFAOYSA-N
Chemical & physical properties
- HBA
- 3
- HBD
- 3
- TPSA (Ų)
- 77.75
- cLogP
- 0.72
- Chiral atoms
- 0
- Molar refractivity
- 66.32
- Rings
- 2
- Aromatic rings
- 2
- Fraction Csp³
- 0.17
- Formal charge
- 0
Calculated properties
QED0.725
NPScore-0.148132563
SAScore7.399689417