6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde

• ChemBase ID: 122453
• Molecular Formular: C12H11N3O3
• Molecular Mass: 245.23404
• Monoisotopic Mass: 245.08004123
• SMILES: n1(c(c(c(=O)[nH]c1=O)C=O)N)Cc1ccccc1
• Canonical SMILES: O=Cc1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1
• InChI: InChI=1S/C12H11N3O3/c13-10-9(7-16)11(17)14-12(18)15(10)6-8-4-2-1-3-5-8/h1-5,7H,6,13H2,(H,14,17,18)
• InChIKey: KQYCJRUVWQEMDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
• IUPAC Traditional name: 6-amino-1-benzyl-2,4-dioxo-3H-pyrimidine-5-carbaldehyde
• Synonyms: 6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde

Database IDs

• PubChem SID: 162216806
• PubChem CID: 16394932

CALCULATED PROPERTIES

• Acid pKa: 9.425552
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.0201453
• LogD (pH = 7.4): 0.01625563
• Log P: 0.020285675
• Molar Refractivity: 73.5635 cm^3
• Polarizability: 24.083906 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true