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

• ChemBase ID: 214171
• Molecular Formular: C24H25N3O7
• Molecular Mass: 467.4712
• Monoisotopic Mass: 467.16925016
• SMILES: c1(c(n(c(=O)n(c1=O)c1ccc(cc1)OC)C)O)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2c2c(O)n(C)c(=O)n(c2=O)c2ccc(cc2)OC)C)cc2c1OCO2
• InChI: InChI=1S/C24H25N3O7/c1-25-10-9-13-11-16-20(34-12-33-16)21(32-4)17(13)19(25)18-22(28)26(2)24(30)27(23(18)29)14-5-7-15(31-3)8-6-14/h5-8,11,19,28H,9-10,12H2,1-4H3
• InChIKey: XMFYDDSHBFBMGS-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-methoxyphenyl)-1-methyl-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-methoxyphenyl)-1-methylpyrimidine-2,4-dione

Database IDs

• PubChem SID: 164270081
• PubChem CID: 4869586

CALCULATED PROPERTIES

• Acid pKa: 7.22002
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.8792742
• LogD (pH = 7.4): 0.7269847
• Log P: 1.0130972
• Molar Refractivity: 130.9631 cm^3
• Polarizability: 46.839874 Å^3
• Polar Surface Area: 101.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds