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

• ChemBase ID: 43769
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: C1(=C(N(C(=O)NC1c1ccc(cc1)OC)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)N(C(=O)NC1c1ccc(cc1)OC)C
• InChI: InChI=1S/C16H20N2O4/c1-5-22-15(19)13-10(2)18(3)16(20)17-14(13)11-6-8-12(21-4)9-7-11/h6-9,14H,5H2,1-4H3,(H,17,20)
• InChIKey: NERCEXSWOAFAFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00551253
• PubChem SID: 162048532
• PubChem CID: 3111338

CALCULATED PROPERTIES

• Acid pKa: 13.246116
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3063072
• LogD (pH = 7.4): 1.3063066
• Log P: 1.3063072
• Molar Refractivity: 82.7938 cm^3
• Polarizability: 31.580488 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112 °C; 110-112°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%