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

• ChemBase ID: 221169
• Molecular Formular: C21H20N2O3
• Molecular Mass: 348.3951
• Monoisotopic Mass: 348.14739251
• SMILES: C1(=CN(C(=O)NC1c1ccc(cc1)OC)C)C(=O)/C=C/c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C1NC(=O)N(C=C1C(=O)/C=C/c1ccccc1)C
• InChI: InChI=1S/C21H20N2O3/c1-23-14-18(19(24)13-8-15-6-4-3-5-7-15)20(22-21(23)25)16-9-11-17(26-2)12-10-16/h3-14,20H,1-2H3,(H,22,25)/b13-8+
• InChIKey: IQGPXEGPDOCZEW-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277079
• PubChem CID: 42648739

CALCULATED PROPERTIES

• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.347917
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.18699
• LogD (pH = 7.4): 3.1869895
• Log P: 3.18699
• Molar Refractivity: 101.4243 cm^3
• Polarizability: 38.446068 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds