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

• ChemBase ID: 194038
• Molecular Formular: C17H21N3O4S
• Molecular Mass: 363.43134
• Monoisotopic Mass: 363.12527717
• SMILES: c1(c(=O)n(c(=S)[nH]c1O)CC)C1c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1c(O)[nH]c(=S)n(c1=O)CC
• InChI: InChI=1S/C17H21N3O4S/c1-4-20-16(22)13(15(21)19-17(20)25)14-10-8-12(24-3)11(23-2)7-9(10)5-6-18-14/h7-8,14,18,21H,4-6H2,1-3H3,(H,19,25)
• InChIKey: PHFHLINAMDVXAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249948
• PubChem CID: 3725090

CALCULATED PROPERTIES

• Acid pKa: 6.401821
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.14889976
• LogD (pH = 7.4): 0.6507675
• Log P: 0.6556843
• Molar Refractivity: 107.9667 cm^3
• Polarizability: 38.1038 Å^3
• Polar Surface Area: 83.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds