1-benzyl-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 309392
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(=O)n(c(cc(=O)[nH]1)C)Cc1ccccc1
• Canonical SMILES: O=c1cc(C)n(c(=O)[nH]1)Cc1ccccc1
• InChI: InChI=1S/C12H12N2O2/c1-9-7-11(15)13-12(16)14(9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,13,15,16)
• InChIKey: LXRVJHIISSYWEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-benzyl-6-methyl-3H-pyrimidine-2,4-dione
• Synonyms: 1-benzyl-6-methyl-2,4(1H,3H)-pyrimidinedione

Database IDs

• CAS Number: 33443-58-2
• MDL Number: MFCD00452852

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2949246
• LogD (pH = 7.4): 1.2944367
• Log P: 1.2949309
• Molar Refractivity: 61.2977 cm^3
• Polarizability: 22.825127 Å^3
• Polar Surface Area: 49.41 Å^2