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

• ChemBase ID: 194574
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: c1(c(=O)n(c(=S)[nH]c1O)C)C1c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1c(O)[nH]c(=S)n(c1=O)C
• InChI: InChI=1S/C16H19N3O4S/c1-19-15(21)12(14(20)18-16(19)24)13-9-7-11(23-3)10(22-2)6-8(9)4-5-17-13/h6-7,13,17,20H,4-5H2,1-3H3,(H,18,24)
• InChIKey: OYHJUYUMNLUKSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250484
• PubChem CID: 3486637

CALCULATED PROPERTIES

• Acid pKa: 6.3597465
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.50945073
• LogD (pH = 7.4): 0.25667384
• Log P: 0.26576397
• Molar Refractivity: 103.2181 cm^3
• Polarizability: 36.26692 Å^3
• Polar Surface Area: 83.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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