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

• ChemBase ID: 263772
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: c1([nH]c(=O)cc(n1)CC)c1ccccc1
• Canonical SMILES: CCc1cc(=O)[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C12H12N2O/c1-2-10-8-11(15)14-12(13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,13,14,15)
• InChIKey: ZKURTKRSYBCVOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-2-phenyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-ethyl-2-phenyl-3H-pyrimidin-4-one
• Synonyms: 6-ethyl-2-phenyl-3,4-dihydropyrimidin-4-one

Database IDs

• MDL Number: MFCD12137535
• PubChem SID: 164319682
• PubChem CID: 12765436

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.0696442
• Log P: 2.0696857
• Molar Refractivity: 60.3633 cm^3
• Polarizability: 22.328678 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.372185
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0696623

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 1.837

Product Information

• Purity: 95%