methyl 6-methyl-4-(4-methylbenzoyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase ID: 66340
• Molecular Formular: C15H16N2O4
• Molecular Mass: 288.29854
• Monoisotopic Mass: 288.111007
• SMILES: C1(=O)NC(C(=C(N1)C)C(=O)OC)C(=O)c1ccc(cc1)C
• Canonical SMILES: COC(=O)C1=C(C)NC(=O)NC1C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C15H16N2O4/c1-8-4-6-10(7-5-8)13(18)12-11(14(19)21-3)9(2)16-15(20)17-12/h4-7,12H,1-3H3,(H2,16,17,20)
• InChIKey: JVZUDLORHQXHAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-methyl-4-(4-methylbenzoyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC Traditional name: methyl 4-methyl-6-(4-methylbenzoyl)-2-oxo-3,6-dihydro-1H-pyrimidine-5-carboxylate
• Synonyms: Methyl 6-methyl-4-(4-methylbenzoyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Database IDs

• CAS Number: 914349-17-0
• MDL Number: MFCD04117875
• PubChem SID: 162032078
• PubChem CID: 45036835

CALCULATED PROPERTIES

• Acid pKa: 10.168119
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.056845
• LogD (pH = 7.4): 1.0561173
• Log P: 1.0568542
• Molar Refractivity: 77.0907 cm^3
• Polarizability: 29.05911 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%