6-amino-2-phenyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 60822
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: n1c([nH]c(=O)cc1N)c1ccccc1
• Canonical SMILES: Nc1cc(=O)[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C10H9N3O/c11-8-6-9(14)13-10(12-8)7-4-2-1-3-5-7/h1-6H,(H3,11,12,13,14)
• InChIKey: PLBAPESPVBOCDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-phenyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-amino-2-phenyl-3H-pyrimidin-4-one
• Synonyms: 6-Amino-2-phenylpyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD02091237
• PubChem SID: 162026563
• PubChem CID: 816992

CALCULATED PROPERTIES

• Acid pKa: 11.286989
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.84154594
• LogD (pH = 7.4): 0.84381163
• Log P: 0.84389114
• Molar Refractivity: 62.9562 cm^3
• Polarizability: 19.782001 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false