6-hydroxy-5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3-(4-phenylbutan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 215018
• Molecular Formular: C26H29N3O6
• Molecular Mass: 479.52496
• Monoisotopic Mass: 479.20563566
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)C(CCc1ccccc1)C)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2c2c(O)[nH]c(=O)n(c2=O)C(CCc2ccccc2)C)C)cc2c1OCO2
• InChI: InChI=1S/C26H29N3O6/c1-15(9-10-16-7-5-4-6-8-16)29-25(31)20(24(30)27-26(29)32)21-19-17(11-12-28(21)2)13-18-22(23(19)33-3)35-14-34-18/h4-8,13,15,21,30H,9-12,14H2,1-3H3,(H,27,32)
• InChIKey: QFNGFUUGROOADX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3-(4-phenylbutan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-hydroxy-5-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3-(4-phenylbutan-2-yl)-1H-pyrimidine-2,4-dione

Database IDs

• PubChem SID: 164270928
• PubChem CID: 16405668

CALCULATED PROPERTIES

• Acid pKa: 7.266009
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.296092
• LogD (pH = 7.4): 2.4801621
• Log P: 2.6479993
• Molar Refractivity: 138.213 cm^3
• Polarizability: 49.81973 Å^3
• Polar Surface Area: 100.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds