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

• ChemBase ID: 198919
• Molecular Formular: C20H25N3O5S
• Molecular Mass: 419.4946
• Monoisotopic Mass: 419.15149192
• SMILES: c1(c(=O)n(c(=S)[nH]c1O)CCCC)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: CCCCn1c(=S)[nH]c(c(c1=O)C1N(C)CCc2c1c(OC)c1c(c2)OCO1)O
• InChI: InChI=1S/C20H25N3O5S/c1-4-5-7-23-19(25)14(18(24)21-20(23)29)15-13-11(6-8-22(15)2)9-12-16(17(13)26-3)28-10-27-12/h9,15,24H,4-8,10H2,1-3H3,(H,21,29)
• InChIKey: QBOMMHAXNJNCBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-6-hydroxy-5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 3-butyl-6-hydroxy-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: 164254829
• PubChem CID: 3532918

CALCULATED PROPERTIES

• Acid pKa: 7.401923
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6663837
• LogD (pH = 7.4): 2.1031914
• Log P: 2.231864
• Molar Refractivity: 121.6901 cm^3
• Polarizability: 43.588734 Å^3
• Polar Surface Area: 83.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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