methyl 4-(4-tert-butylphenyl)-6-(2-methoxy-2-oxoethyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase ID: 43550
• Molecular Formular: C19H24N2O5
• Molecular Mass: 360.40426
• Monoisotopic Mass: 360.16852188
• SMILES: C1(=C(NC(=O)NC1c1ccc(C(C)(C)C)cc1)CC(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(NC(=O)NC1c1ccc(cc1)C(C)(C)C)CC(=O)OC
• InChI: InChI=1S/C19H24N2O5/c1-19(2,3)12-8-6-11(7-9-12)16-15(17(23)26-5)13(10-14(22)25-4)20-18(24)21-16/h6-9,16H,10H2,1-5H3,(H2,20,21,24)
• InChIKey: CBISSMHETDWTGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-tert-butylphenyl)-6-(2-methoxy-2-oxoethyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC Traditional name: methyl 4-(4-tert-butylphenyl)-6-(2-methoxy-2-oxoethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• Synonyms: methyl 4-[4-(tert-butyl)phenyl]-6-(2-methoxy-2-oxoethyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate; Methyl 4-[4-(tert-butyl)phenyl]-6-(2-methoxy-2-oxoethyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate; Methyl 4-[4-(tert-butyl)phenyl]-6-(2-methoxy-2-oxo ethyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarbox

Database IDs

• CAS Number: 952183-65-2
• MDL Number: MFCD09817439
• PubChem SID: 162048313
• PubChem CID: 24213840

CALCULATED PROPERTIES

• Acid pKa: 12.540054
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9326328
• LogD (pH = 7.4): 1.9326301
• Log P: 1.9326328
• Molar Refractivity: 96.1557 cm^3
• Polarizability: 37.13013 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 232 °C; 231-232°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%