ethyl 1,6-dimethyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase ID: 44098
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: C1(=C(N(C(=O)NC1c1ccccc1)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccccc1
• InChI: InChI=1S/C15H18N2O3/c1-4-20-14(18)12-10(2)17(3)15(19)16-13(12)11-8-6-5-7-9-11/h5-9,13H,4H2,1-3H3,(H,16,19)
• InChIKey: GRZXAQPDZOWXCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1,6-dimethyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 1,6-dimethyl-2-oxo-4-phenyl-3,4-dihydropyrimidine-5-carboxylate
• Synonyms: Ethyl 1,6-dimethyl-2-oxo-4-phenyl-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate; ethyl 1,6-dimethyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Database IDs

• CAS Number: 50628-42-7
• MDL Number: MFCD00205132
• PubChem SID: 162048861
• PubChem CID: 607408

CALCULATED PROPERTIES

• Acid pKa: 13.454376
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4639784
• LogD (pH = 7.4): 1.463978
• Log P: 1.4639784
• Molar Refractivity: 76.3306 cm^3
• Polarizability: 29.046402 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 176 °C; 175-176°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%