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

• ChemBase ID: 190591
• Molecular Formular: C20H23N3O7
• Molecular Mass: 417.41252
• Monoisotopic Mass: 417.15360009
• SMILES: c1(c(n(c(=O)n(c1=O)C)C)O)C(=O)CC1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2c(O)n(C)c(=O)n(c2=O)C)C)cc2c1OCO2
• InChI: InChI=1S/C20H23N3O7/c1-21-6-5-10-7-13-16(30-9-29-13)17(28-4)14(10)11(21)8-12(24)15-18(25)22(2)20(27)23(3)19(15)26/h7,11,25H,5-6,8-9H2,1-4H3
• InChIKey: FZMBKMJMGLZRNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246501
• PubChem CID: 54682356

CALCULATED PROPERTIES

• Acid pKa: 5.6187773
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.41119504
• LogD (pH = 7.4): -0.6864235
• Log P: -0.23134351
• Molar Refractivity: 114.6175 cm^3
• Polarizability: 40.412373 Å^3
• Polar Surface Area: 108.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds