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

• ChemBase ID: 193862
• Molecular Formular: C15H17N3O2S
• Molecular Mass: 303.37938
• Monoisotopic Mass: 303.1041478
• SMILES: c1(c(n(c(=S)n(c1=O)C)C)O)C1c2c(CCN1)cccc2
• Canonical SMILES: Oc1c(C2NCCc3c2cccc3)c(=O)n(c(=S)n1C)C
• InChI: InChI=1S/C15H17N3O2S/c1-17-13(19)11(14(20)18(2)15(17)21)12-10-6-4-3-5-9(10)7-8-16-12/h3-6,12,16,19H,7-8H2,1-2H3
• InChIKey: SSYLBQSLKFFPHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249772
• PubChem CID: 3732827

CALCULATED PROPERTIES

• Acid pKa: 6.605355
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.15292121
• LogD (pH = 7.4): 0.8519625
• Log P: 0.7985604
• Molar Refractivity: 95.1884 cm^3
• Polarizability: 33.052288 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds