3-cyclopropyl-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: 214435
• Molecular Formular: C19H21N3O5S
• Molecular Mass: 403.45214
• Monoisotopic Mass: 403.12019179
• SMILES: c1(c(=O)n(c(=S)[nH]c1O)C1CC1)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2c2c(O)[nH]c(=S)n(c2=O)C2CC2)C)cc2c1OCO2
• InChI: InChI=1S/C19H21N3O5S/c1-21-6-5-9-7-11-15(27-8-26-11)16(25-2)12(9)14(21)13-17(23)20-19(28)22(18(13)24)10-3-4-10/h7,10,14,23H,3-6,8H2,1-2H3,(H,20,28)
• InChIKey: NSKCYNSTAYDPOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-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-cyclopropyl-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: 164270345
• PubChem CID: 3785784

CALCULATED PROPERTIES

• Acid pKa: 7.3578286
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8070319
• LogD (pH = 7.4): 1.160486
• Log P: 1.3044248
• Molar Refractivity: 115.0277 cm^3
• Polarizability: 41.034668 Å^3
• Polar Surface Area: 83.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds