5-acetyl-6-methyl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase ID: 159369
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: C1(C(=C(NC(=O)N1)C)C(=O)C)c1ccccc1
• Canonical SMILES: O=C1NC(=C(C(N1)c1ccccc1)C(=O)C)C
• InChI: InChI=1S/C13H14N2O2/c1-8-11(9(2)16)12(15-13(17)14-8)10-6-4-3-5-7-10/h3-7,12H,1-2H3,(H2,14,15,17)
• InChIKey: HDBCLYQJIRLJOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-6-methyl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC Traditional name: 5-acetyl-4-methyl-6-phenyl-3,6-dihydro-1H-pyrimidin-2-one
• Synonyms: 5-Acetyl-2-hydroxy-6-methyl-4-phenyl-3,4-dihydropyrimidine; 5-Acetyl-6-methyl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-one; 5-Acetyl-3,4-dihydro-6-methyl-4-phenyl-2(1H)-pyrimidinone; 5-Acetyl-6-methyl-4-phenyl-3,4-dihydro-1H-pyrimidin-2-one

Database IDs

• CAS Number: 25652-50-0
• PubChem SID: 162253504
• PubChem CID: 592640

CALCULATED PROPERTIES

• Acid pKa: 12.747225
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8338925
• LogD (pH = 7.4): 0.8338908
• Log P: 0.8338925
• Molar Refractivity: 65.4673 cm^3
• Polarizability: 24.66294 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%

REFERENCES

• Tu, S., et al.: Tetrhedron Letters, 44, 6153 (2003)
• Wang, M., et al.: Prep. Biochem. Biotechnol., 38, 105 (2003)