5-ethoxy-1-methyl-6-{[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]methyl}-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase ID: 183697
• Molecular Formular: C29H26N2O5
• Molecular Mass: 482.52714
• Monoisotopic Mass: 482.18417194
• SMILES: C1(=C(C(NC(=O)N1C)c1ccccc1)OCC)COc1cc2c(c(cc(=O)o2)c2ccccc2)cc1
• Canonical SMILES: CCOC1=C(COc2ccc3c(c2)oc(=O)cc3c2ccccc2)N(C)C(=O)NC1c1ccccc1
• InChI: InChI=1S/C29H26N2O5/c1-3-34-28-24(31(2)29(33)30-27(28)20-12-8-5-9-13-20)18-35-21-14-15-22-23(19-10-6-4-7-11-19)17-26(32)36-25(22)16-21/h4-17,27H,3,18H2,1-2H3,(H,30,33)
• InChIKey: UDRGPKDTFTVKML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-1-methyl-6-{[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]methyl}-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC Traditional name: 5-ethoxy-1-methyl-6-{[(2-oxo-4-phenylchromen-7-yl)oxy]methyl}-4-phenyl-3,4-dihydropyrimidin-2-one

Database IDs

• PubChem SID: 164239607
• PubChem CID: 4554889

CALCULATED PROPERTIES

• Acid pKa: 12.260615
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6222317
• LogD (pH = 7.4): 3.6222265
• Log P: 3.6222317
• Molar Refractivity: 147.0527 cm^3
• Polarizability: 52.347317 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds