5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 191933
• Molecular Formular: C17H21N3O5
• Molecular Mass: 347.36574
• Monoisotopic Mass: 347.14812079
• SMILES: c1(c(n(c(=O)n(c1=O)C)C)O)C1c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1cc2CCNC(c2cc1OC)c1c(O)n(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C17H21N3O5/c1-19-15(21)13(16(22)20(2)17(19)23)14-10-8-12(25-4)11(24-3)7-9(10)5-6-18-14/h7-8,14,18,21H,5-6H2,1-4H3
• InChIKey: WLLSJQXOVNKQEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

Database IDs

• PubChem SID: 164247843
• PubChem CID: 3850561

CALCULATED PROPERTIES

• Acid pKa: 5.9688807
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2281954
• LogD (pH = 7.4): -0.7556975
• Log P: -0.722815
• Molar Refractivity: 100.1239 cm^3
• Polarizability: 34.790417 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds