6-hydroxy-5-{2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-3-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 213766
• Molecular Formular: C25H26N4O6
• Molecular Mass: 478.49714
• Monoisotopic Mass: 478.18523457
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1cc(c(c(c1)OC)OC)OC)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: COc1cc(cc(c1OC)OC)n1c(=O)[nH]c(c(c1=O)C1N(C)CCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C25H26N4O6/c1-28-10-9-15-14-7-5-6-8-16(14)26-20(15)21(28)19-23(30)27-25(32)29(24(19)31)13-11-17(33-2)22(35-4)18(12-13)34-3/h5-8,11-12,21,26,30H,9-10H2,1-4H3,(H,27,32)
• InChIKey: ANXMXERLDRHIIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-5-{2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-3-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-hydroxy-5-{2-methyl-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-3-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-2,4-dione

Database IDs

• PubChem SID: 164269676
• PubChem CID: 4868895

CALCULATED PROPERTIES

• Acid pKa: 5.477033
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.6330701
• LogD (pH = 7.4): 1.1464875
• Log P: 1.7590162
• Molar Refractivity: 137.7267 cm^3
• Polarizability: 50.191353 Å^3
• Polar Surface Area: 116.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds