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

• ChemBase ID: 118716
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: c1c(nc[nH]c1=O)c1ccccc1
• Canonical SMILES: O=c1[nH]cnc(c1)c1ccccc1
• InChI: InChI=1S/C10H8N2O/c13-10-6-9(11-7-12-10)8-4-2-1-3-5-8/h1-7H,(H,11,12,13)
• InChIKey: OATNBMJACLEOTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01689002
• PubChem SID: 162098510
• PubChem CID: 599074

CALCULATED PROPERTIES

• Acid pKa: 11.7013645
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7400446
• LogD (pH = 7.4): 0.7401017
• Log P: 0.7401219
• Molar Refractivity: 50.5423 cm^3
• Polarizability: 18.720842 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.219

Product Information

• Purity: 95+%