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

• ChemBase ID: 208812
• Molecular Formular: C24H24N4O3
• Molecular Mass: 416.47236
• Monoisotopic Mass: 416.18484065
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cccc3)c1c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)n1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C24H24N4O3/c1-12-10-13(2)21(14(3)11-12)28-23(30)18(22(29)27-24(28)31)20-19-16(8-9-25-20)15-6-4-5-7-17(15)26-19/h4-7,10-11,20,25-26,29H,8-9H2,1-3H3,(H,27,31)
• InChIKey: CPZLZYNFXAWUIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264722
• PubChem CID: 4834769

CALCULATED PROPERTIES

• Acid pKa: 6.09027
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.2428064
• LogD (pH = 7.4): 2.7681077
• Log P: 2.8173277
• Molar Refractivity: 128.166 cm^3
• Polarizability: 46.072556 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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