1-(4-bromophenyl)-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: 192617
• Molecular Formular: C22H20BrN3O5S
• Molecular Mass: 518.3803
• Monoisotopic Mass: 517.03070376
• SMILES: c1(c(n(c(=S)[nH]c1=O)c1ccc(cc1)Br)O)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2c2c(=O)[nH]c(=S)n(c2O)c2ccc(cc2)Br)C)cc2c1OCO2
• InChI: InChI=1S/C22H20BrN3O5S/c1-25-8-7-11-9-14-18(31-10-30-14)19(29-2)15(11)17(25)16-20(27)24-22(32)26(21(16)28)13-5-3-12(23)4-6-13/h3-6,9,17,28H,7-8,10H2,1-2H3,(H,24,27,32)
• InChIKey: FSHLQKDWELAEDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-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: 1-(4-bromophenyl)-6-hydroxy-5-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-2-sulfanylidene-3H-pyrimidin-4-one

Database IDs

• PubChem SID: 164248527
• PubChem CID: 3753575

CALCULATED PROPERTIES

• Acid pKa: 7.2894807
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.8524158
• LogD (pH = 7.4): 3.3367567
• Log P: 3.4761486
• Molar Refractivity: 135.2169 cm^3
• Polarizability: 48.59639 Å^3
• Polar Surface Area: 83.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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