6-hydroxy-5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3-[4-(propan-2-yl)phenyl]-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase ID: 214071
• Molecular Formular: C25H27N3O5S
• Molecular Mass: 481.56398
• Monoisotopic Mass: 481.16714198
• SMILES: c1(c(=O)n(c(=S)[nH]c1O)c1ccc(cc1)C(C)C)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2c2c(O)[nH]c(=S)n(c2=O)c2ccc(cc2)C(C)C)C)cc2c1OCO2
• InChI: InChI=1S/C25H27N3O5S/c1-13(2)14-5-7-16(8-6-14)28-24(30)19(23(29)26-25(28)34)20-18-15(9-10-27(20)3)11-17-21(22(18)31-4)33-12-32-17/h5-8,11,13,20,29H,9-10,12H2,1-4H3,(H,26,34)
• InChIKey: HBCMIBFHTOEYPE-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-(propan-2-yl)phenyl]-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 6-hydroxy-3-(4-isopropylphenyl)-5-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-2-sulfanylidene-1H-pyrimidin-4-one

Database IDs

• PubChem SID: 164269981
• PubChem CID: 4869407

CALCULATED PROPERTIES

• Acid pKa: 7.1922984
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.2057931
• LogD (pH = 7.4): 3.2541752
• Log P: 3.4605107
• Molar Refractivity: 141.7849 cm^3
• Polarizability: 51.230774 Å^3
• Polar Surface Area: 83.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds