ethyl 4-(4-tert-butylphenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase ID: 44100
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: C1(=C(N(C(=O)NC1c1ccc(C(C)(C)C)cc1)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)N(C(=O)NC1c1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C19H26N2O3/c1-7-24-17(22)15-12(2)21(6)18(23)20-16(15)13-8-10-14(11-9-13)19(3,4)5/h8-11,16H,7H2,1-6H3,(H,20,23)
• InChIKey: JUMNDMNNZVEUNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-tert-butylphenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-(4-tert-butylphenyl)-1,6-dimethyl-2-oxo-3,4-dihydropyrimidine-5-carboxylate
• Synonyms: Ethyl 4-[4-(tert-butyl)phenyl]-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

Database IDs

• MDL Number: MFCD10543515
• PubChem SID: 162048863
• PubChem CID: 24230605

CALCULATED PROPERTIES

• Acid pKa: 13.642494
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0090346
• LogD (pH = 7.4): 3.0090344
• Log P: 3.0090346
• Molar Refractivity: 94.9965 cm^3
• Polarizability: 36.32392 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162 °C; 160-162°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%