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

• ChemBase ID: 60908
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: n1c([nH]c(=O)cc1c1ccccc1)N
• Canonical SMILES: O=c1cc(nc([nH]1)N)c1ccccc1
• InChI: InChI=1S/C10H9N3O/c11-10-12-8(6-9(14)13-10)7-4-2-1-3-5-7/h1-6H,(H3,11,12,13,14)
• InChIKey: KXYGHDWFGFZJPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 56741-94-7
• MDL Number: MFCD00466412
• PubChem SID: 162026649
• PubChem CID: 95891

CALCULATED PROPERTIES

• Acid pKa: 11.415245
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4984344
• LogD (pH = 7.4): 0.5122253
• Log P: 0.5124417
• Molar Refractivity: 53.8316 cm^3
• Polarizability: 19.858467 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.914

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%