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

• ChemBase ID: 42184
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: C1(=C(NC(=O)NC1c1ccc(cc1)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(cc1)C
• InChI: InChI=1S/C15H18N2O3/c1-4-20-14(18)12-10(3)16-15(19)17-13(12)11-7-5-9(2)6-8-11/h5-8,13H,4H2,1-3H3,(H2,16,17,19)
• InChIKey: KTAAWYJATJFYRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-methyl-4-(4-methylphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-methyl-6-(4-methylphenyl)-2-oxo-3,6-dihydro-1H-pyrimidine-5-carboxylate
• Synonyms: Ethyl 6-methyl-4-(4-methylphenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

Database IDs

• CAS Number: 299949-24-9
• MDL Number: MFCD00719779
• PubChem SID: 162046947
• PubChem CID: 296187

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Polarizability: 28.97048 Å^3
• Polar Surface Area: 67.43 Å^2
• Acid pKa: 12.66453
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7537237
• LogD (pH = 7.4): 1.7537216
• Log P: 1.7537237
• Molar Refractivity: 76.4751 cm^3

PROPERTIES

Physical Property

• Melting Point: 218 - 219 °C; 218-219°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%