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

• ChemBase ID: 193233
• Molecular Formular: C19H25N3O4S
• Molecular Mass: 391.4845
• Monoisotopic Mass: 391.1565773
• SMILES: c1(c(=O)n(c(=S)[nH]c1O)C(CC)C)C1c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: CCC(n1c(=S)[nH]c(c(c1=O)C1NCCc2c1cc(OC)c(c2)OC)O)C
• InChI: InChI=1S/C19H25N3O4S/c1-5-10(2)22-18(24)15(17(23)21-19(22)27)16-12-9-14(26-4)13(25-3)8-11(12)6-7-20-16/h8-10,16,20,23H,5-7H2,1-4H3,(H,21,27)
• InChIKey: ZFASTAFOEXHEKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(butan-2-yl)-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: 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-3-(sec-butyl)-2-sulfanylidene-1H-pyrimidin-4-one

Database IDs

• PubChem SID: 164249143
• PubChem CID: 3726473

CALCULATED PROPERTIES

• Acid pKa: 6.477792
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7962069
• LogD (pH = 7.4): 1.6571885
• Log P: 1.6534308
• Molar Refractivity: 116.9095 cm^3
• Polarizability: 41.77986 Å^3
• Polar Surface Area: 83.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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