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

• ChemBase ID: 194883
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: n1(c(=S)[nH]c(c(c1=O)C1c2cc(c(cc2CCN1)OC)OC)O)C1CC1
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1c(O)[nH]c(=S)n(c1=O)C1CC1
• InChI: InChI=1S/C18H21N3O4S/c1-24-12-7-9-5-6-19-15(11(9)8-13(12)25-2)14-16(22)20-18(26)21(17(14)23)10-3-4-10/h7-8,10,15,19,22H,3-6H2,1-2H3,(H,20,26)
• InChIKey: FBXKAXJVKYGLOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250793
• PubChem CID: 3721373

CALCULATED PROPERTIES

• Acid pKa: 6.37807
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.042209603
• LogD (pH = 7.4): 0.73584306
• Log P: 0.7447681
• Molar Refractivity: 110.4293 cm^3
• Polarizability: 39.219017 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