6-methyl-5-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 441669
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)/C=C/c1ccccc1
• Canonical SMILES: Cc1[nH]c(=O)[nH]c(=O)c1/C=C/c1ccccc1
• InChI: InChI=1S/C13H12N2O2/c1-9-11(12(16)15-13(17)14-9)8-7-10-5-3-2-4-6-10/h2-8H,1H3,(H2,14,15,16,17)/b8-7+
• InChIKey: QJHPFUSEZAHFQS-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-methyl-5-[(E)-2-phenylethenyl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-methyl-5-[(E)-2-phenylvinyl]pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.927204
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4860358
• LogD (pH = 7.4): 1.4847785
• Log P: 1.4860518
• Molar Refractivity: 66.5591 cm^3
• Polarizability: 24.49623 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.88
• LOG S: -2.47
• Polar Surface Area: 65.72 Å^2
• Rotatable Bonds: 2