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

• ChemBase ID: 193033
• Molecular Formular: C22H23N3O5
• Molecular Mass: 409.43512
• Monoisotopic Mass: 409.16377085
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2cc(c(cc2CCN1)OC)OC)c1cc(ccc1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1c(O)[nH]c(=O)n(c1=O)c1cccc(c1)C
• InChI: InChI=1S/C22H23N3O5/c1-12-5-4-6-14(9-12)25-21(27)18(20(26)24-22(25)28)19-15-11-17(30-3)16(29-2)10-13(15)7-8-23-19/h4-6,9-11,19,23,26H,7-8H2,1-3H3,(H,24,28)
• InChIKey: QXHNKFJXTHVBAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248943
• PubChem CID: 3326759

CALCULATED PROPERTIES

• Acid pKa: 5.73483
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.6681358
• LogD (pH = 7.4): 0.9752807
• Log P: 1.0227451
• Molar Refractivity: 120.046 cm^3
• Polarizability: 42.40449 Å^3
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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