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

• ChemBase ID: 215098
• Molecular Formular: C25H26N4O3
• Molecular Mass: 430.49894
• Monoisotopic Mass: 430.20049071
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2c(c3c([nH]2)cccc3)CCN1CC)c1c(c(ccc1)C)C
• Canonical SMILES: CCN1CCc2c(C1c1c(O)[nH]c(=O)n(c1=O)c1cccc(c1C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C25H26N4O3/c1-4-28-13-12-17-16-9-5-6-10-18(16)26-21(17)22(28)20-23(30)27-25(32)29(24(20)31)19-11-7-8-14(2)15(19)3/h5-11,22,26,30H,4,12-13H2,1-3H3,(H,27,32)
• InChIKey: MPXXMSMGRPKSBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271008
• PubChem CID: 16405738

CALCULATED PROPERTIES

• Acid pKa: 5.8665376
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.3631783
• LogD (pH = 7.4): 3.3926854
• Log P: 3.628201
• Molar Refractivity: 133.1681 cm^3
• Polarizability: 47.99295 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