3-(2,3-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: 211079
• 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(c(ccc1)C)C
• Canonical SMILES: CN1CCc2c(C1c1c(O)[nH]c(=O)n(c1=O)c1cccc(c1C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C24H24N4O3/c1-13-7-6-10-18(14(13)2)28-23(30)19(22(29)26-24(28)31)21-20-16(11-12-27(21)3)15-8-4-5-9-17(15)25-20/h4-10,21,25,29H,11-12H2,1-3H3,(H,26,31)
• InChIKey: VQQTVKHWFWOGHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-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-(2,3-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: 164266989
• PubChem CID: 4837515

CALCULATED PROPERTIES

• Acid pKa: 6.9623837
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.1791782
• LogD (pH = 7.4): 3.0441647
• Log P: 3.4007783
• Molar Refractivity: 128.4195 cm^3
• Polarizability: 46.149815 Å^3
• Polar Surface Area: 88.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds