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

• ChemBase ID: 216561
• Molecular Formular: C24H24N4O3
• Molecular Mass: 416.47236
• Monoisotopic Mass: 416.18484065
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1cc(cc(c1)C)C)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: Cc1cc(C)cc(c1)n1c(=O)[nH]c(c(c1=O)C1N(C)CCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C24H24N4O3/c1-13-10-14(2)12-15(11-13)28-23(30)19(22(29)26-24(28)31)21-20-17(8-9-27(21)3)16-6-4-5-7-18(16)25-20/h4-7,10-12,21,25,29H,8-9H2,1-3H3,(H,26,31)
• InChIKey: UWBZOTIAJMWTEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272471
• PubChem CID: 16406851

CALCULATED PROPERTIES

• Acid pKa: 6.96339
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.1739283
• LogD (pH = 7.4): 3.0411477
• Log P: 3.3963003
• Molar Refractivity: 128.4195 cm^3
• Polarizability: 46.14921 Å^3
• Polar Surface Area: 88.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds