3-(4-bromophenyl)-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase ID: 193290
• Molecular Formular: C21H20BrN3O4S
• Molecular Mass: 490.3702
• Monoisotopic Mass: 489.03578914
• SMILES: c1(c(=O)n(c(=S)[nH]c1O)c1ccc(cc1)Br)C1c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1c(O)[nH]c(=S)n(c1=O)c1ccc(cc1)Br
• InChI: InChI=1S/C21H20BrN3O4S/c1-28-15-9-11-7-8-23-18(14(11)10-16(15)29-2)17-19(26)24-21(30)25(20(17)27)13-5-3-12(22)4-6-13/h3-6,9-10,18,23,26H,7-8H2,1-2H3,(H,24,30)
• InChIKey: KXNQONJPVVTKDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 3-(4-bromophenyl)-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one

Database IDs

• PubChem SID: 164249200
• PubChem CID: 3750584

CALCULATED PROPERTIES

• Acid pKa: 5.7515616
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.8173088
• LogD (pH = 7.4): 2.0891058
• Log P: 2.1631777
• Molar Refractivity: 130.6185 cm^3
• Polarizability: 46.756744 Å^3
• Polar Surface Area: 83.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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