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

• ChemBase ID: 200004
• Molecular Formular: C19H21N3O5S
• Molecular Mass: 403.45214
• Monoisotopic Mass: 403.12019179
• SMILES: c1(c(n(c(=S)[nH]c1=O)CC=C)O)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: C=CCn1c(=S)[nH]c(=O)c(c1O)C1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C19H21N3O5S/c1-4-6-22-18(24)13(17(23)20-19(22)28)14-12-10(5-7-21(14)2)8-11-15(16(12)25-3)27-9-26-11/h4,8,14,24H,1,5-7,9H2,2-3H3,(H,20,23,28)
• InChIKey: GAIAWCIKELXUFQ-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}-1-(prop-2-en-1-yl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 6-hydroxy-5-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-(prop-2-en-1-yl)-2-sulfanylidene-3H-pyrimidin-4-one

Database IDs

• PubChem SID: 164255914
• PubChem CID: 3697720

CALCULATED PROPERTIES

• Acid pKa: 7.35438
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0334562
• LogD (pH = 7.4): 1.3875738
• Log P: 1.526822
• Molar Refractivity: 116.9792 cm^3
• Polarizability: 41.507664 Å^3
• Polar Surface Area: 83.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Conformers & Tautomers
• Classification: Derivatives & analogs of Natural Compounds