5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 193454
• Molecular Formular: C25H29N3O7
• Molecular Mass: 483.51366
• Monoisotopic Mass: 483.20055028
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCc1cc(c(cc1)OC)OC)O)C1c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CCn1c(=O)[nH]c(=O)c(c1O)C1NCCc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C25H29N3O7/c1-32-17-6-5-14(11-18(17)33-2)8-10-28-24(30)21(23(29)27-25(28)31)22-16-13-20(35-4)19(34-3)12-15(16)7-9-26-22/h5-6,11-13,22,26,30H,7-10H2,1-4H3,(H,27,29,31)
• InChIKey: DFNCNXIRUQWMTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249364
• PubChem CID: 3347135

CALCULATED PROPERTIES

• Acid pKa: 5.8973618
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 0.23154527
• LogD (pH = 7.4): 0.6362349
• Log P: 0.6825087
• Molar Refractivity: 137.5212 cm^3
• Polarizability: 49.408974 Å^3
• Polar Surface Area: 118.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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