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

• ChemBase ID: 203873
• Molecular Formular: C24H25N3O6
• Molecular Mass: 451.4718
• Monoisotopic Mass: 451.17433554
• SMILES: c1(c(n(c(=O)[nH]c1=O)c1cc(c(cc1)C)C)O)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2c2c(=O)[nH]c(=O)n(c2O)c2ccc(c(c2)C)C)C)cc2c1OCO2
• InChI: InChI=1S/C24H25N3O6/c1-12-5-6-15(9-13(12)2)27-23(29)18(22(28)25-24(27)30)19-17-14(7-8-26(19)3)10-16-20(21(17)31-4)33-11-32-16/h5-6,9-10,19,29H,7-8,11H2,1-4H3,(H,25,28,30)
• InChIKey: QRLXTXLTQAOOBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259783
• PubChem CID: 3518795

CALCULATED PROPERTIES

• Acid pKa: 7.616739
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.2105076
• LogD (pH = 7.4): 2.9069254
• Log P: 2.9698122
• Molar Refractivity: 129.6856 cm^3
• Polarizability: 45.983418 Å^3
• Polar Surface Area: 100.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds