A1JED
- Molecular formula
- C15 H15 N3 O3
- Molecular weight (g/mol)
- 285.3
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 2-methyl-9-oxidanyl-6-(phenylmethyl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
- SMILES
- CN1CCN2C(=NC(=O)C(=C2C1=O)O)Cc3ccccc3
- Isomeric SMILES
- CN1CCN2C(=NC(=O)C(=C2C1=O)O)Cc3ccccc3
- InChI
- InChI=1S/C15H15N3O3/c1-17-7-8-18-11(9-10-5-3-2-4-6-10)16-14(20)13(19)12(18)15(17)21/h2-6,19H,7-9H2,1H3
- InChIKey
- RPOUCHBGKZYIOF-UHFFFAOYSA-N
Chemical & physical properties
- HBA
- 5
- HBD
- 1
- TPSA (Ų)
- 75.43
- cLogP
- 0.63
- Chiral atoms
- 0
- Molar refractivity
- 76.37
- Rings
- 3
- Aromatic rings
- 2
- Fraction Csp³
- 0.27
- Formal charge
- 0
Calculated properties
QED0.878
NPScore-0.10008027
SAScore7.154669874