5-(4-methanesulfonylphenyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 488738
• Molecular Formular: C12H12N2O4S
• Molecular Mass: 280.29968
• Monoisotopic Mass: 280.05177787
• SMILES: c1(=O)c(c([nH]c(=O)[nH]1)C)c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: Cc1[nH]c(=O)[nH]c(=O)c1c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C12H12N2O4S/c1-7-10(11(15)14-12(16)13-7)8-3-5-9(6-4-8)19(2,17)18/h3-6H,1-2H3,(H2,13,14,15,16)
• InChIKey: USQNNCXKNVLQFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.905634
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.14483882
• LogD (pH = 7.4): -0.14616004
• Log P: -0.14482196
• Molar Refractivity: 70.2441 cm^3
• Polarizability: 27.103846 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.19
• LOG S: -2.4
• Polar Surface Area: 99.86 Å^2
• Rotatable Bonds: 2