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

• ChemBase ID: 263888
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: c1([nH]c(=O)cc(n1)CCC)c1ccccc1
• Canonical SMILES: CCCc1cc(=O)[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C13H14N2O/c1-2-6-11-9-12(16)15-13(14-11)10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3,(H,14,15,16)
• InChIKey: KRSOVLHLLUQZRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12137508
• PubChem SID: 164319798
• PubChem CID: 13153435

CALCULATED PROPERTIES

• Acid pKa: 11.372074
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5142274
• LogD (pH = 7.4): 2.5142128
• Log P: 2.5142543
• Molar Refractivity: 64.9643 cm^3
• Polarizability: 24.17227 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.366

Product Information

• Purity: 95%