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

• ChemBase ID: 39808
• Molecular Formular: C16H20N2O5
• Molecular Mass: 320.3404
• Monoisotopic Mass: 320.13722175
• SMILES: C1(=C(NC(=O)NC1c1c(ccc(c1)OC)OC)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=O)NC1c1cc(OC)ccc1OC
• InChI: InChI=1S/C16H20N2O5/c1-5-23-15(19)13-9(2)17-16(20)18-14(13)11-8-10(21-3)6-7-12(11)22-4/h6-8,14H,5H2,1-4H3,(H2,17,18,20)
• InChIKey: WNNAWNQQPWXIOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00397696
• PubChem SID: 161003115
• PubChem CID: 2763320

CALCULATED PROPERTIES

• Acid pKa: 12.56391
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9249598
• LogD (pH = 7.4): 0.92495716
• Log P: 0.92495984
• Molar Refractivity: 84.3603 cm^3
• Polarizability: 32.288025 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%