5-[(2E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1-methyl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase ID: 220597
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: C1(=CN(C(=O)NC1c1ccccc1)C)C(=O)/C=C/c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)/C=C/C(=O)C1=CN(C)C(=O)NC1c1ccccc1
• InChI: InChI=1S/C22H22N2O3/c1-3-27-18-12-9-16(10-13-18)11-14-20(25)19-15-24(2)22(26)23-21(19)17-7-5-4-6-8-17/h4-15,21H,3H2,1-2H3,(H,23,26)/b14-11+
• InChIKey: BSNJBJABIOPHIL-SDNWHVSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1-methyl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC Traditional name: 5-[(2E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1-methyl-4-phenyl-3,4-dihydropyrimidin-2-one

Database IDs

• PubChem SID: 164276507
• PubChem CID: 42648626

CALCULATED PROPERTIES

• Acid pKa: 13.247583
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.543798
• LogD (pH = 7.4): 3.5437973
• Log P: 3.543798
• Molar Refractivity: 106.1729 cm^3
• Polarizability: 40.28835 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds