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

• ChemBase ID: 221053
• Molecular Formular: C21H20N2O3
• Molecular Mass: 348.3951
• Monoisotopic Mass: 348.14739251
• SMILES: C1(=CN(C(=O)NC1c1ccccc1)C)C(=O)/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)C1=CN(C)C(=O)NC1c1ccccc1
• InChI: InChI=1S/C21H20N2O3/c1-23-14-18(20(22-21(23)25)16-6-4-3-5-7-16)19(24)13-10-15-8-11-17(26-2)12-9-15/h3-14,20H,1-2H3,(H,22,25)/b13-10+
• InChIKey: CUKVVECEIJPVTK-JLHYYAGUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276963
• PubChem CID: 42648723

CALCULATED PROPERTIES

• Acid pKa: 13.248765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.18699
• LogD (pH = 7.4): 3.1869893
• Log P: 3.18699
• Molar Refractivity: 101.4243 cm^3
• Polarizability: 38.44566 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds