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

• ChemBase ID: 43775
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: C1(=C(N(C(=O)NC1c1cc(OC)ccc1)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)N(C(=O)NC1c1cccc(c1)OC)C
• InChI: InChI=1S/C16H20N2O4/c1-5-22-15(19)13-10(2)18(3)16(20)17-14(13)11-7-6-8-12(9-11)21-4/h6-9,14H,5H2,1-4H3,(H,17,20)
• InChIKey: JJMOVJXAACDOHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12025939
• PubChem SID: 162048538
• PubChem CID: 45588348

CALCULATED PROPERTIES

• Acid pKa: 13.246371
• 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: 31.580524 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 85 °C; 82-85°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%