3-(2,5-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: 214369
• Molecular Formular: C24H24N4O3
• Molecular Mass: 416.47236
• Monoisotopic Mass: 416.18484065
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2c(c3c([nH]2)cccc3)CCN1C)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1c(=O)[nH]c(c(c1=O)C1N(C)CCc2c1[nH]c1c2cccc1)O)C
• InChI: InChI=1S/C24H24N4O3/c1-13-8-9-14(2)18(12-13)28-23(30)19(22(29)26-24(28)31)21-20-16(10-11-27(21)3)15-6-4-5-7-17(15)25-20/h4-9,12,21,25,29H,10-11H2,1-3H3,(H,26,31)
• InChIKey: DFETYLIKBIBOAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-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-(2,5-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: 164270279
• PubChem CID: 4869897

CALCULATED PROPERTIES

• Acid pKa: 6.961294
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.1796916
• LogD (pH = 7.4): 3.0432696
• Log P: 3.400933
• Molar Refractivity: 128.4195 cm^3
• Polarizability: 46.14958 Å^3
• Polar Surface Area: 88.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds