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

• ChemBase ID: 194139
• Molecular Formular: C17H21N3O4S
• Molecular Mass: 363.43134
• Monoisotopic Mass: 363.12527717
• SMILES: c1(c(n(c(=S)n(c1=O)C)C)O)C1c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1cc2CCNC(c2cc1OC)c1c(O)n(C)c(=S)n(c1=O)C
• InChI: InChI=1S/C17H21N3O4S/c1-19-15(21)13(16(22)20(2)17(19)25)14-10-8-12(24-4)11(23-3)7-9(10)5-6-18-14/h7-8,14,18,21H,5-6H2,1-4H3
• InChIKey: QIDQIIHIQRETDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250049
• PubChem CID: 3840464

CALCULATED PROPERTIES

• Acid pKa: 6.3561177
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2858597
• LogD (pH = 7.4): 0.49010822
• Log P: 0.4913525
• Molar Refractivity: 108.1148 cm^3
• Polarizability: 38.10422 Å^3
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds