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

• ChemBase ID: 211479
• Molecular Formular: C23H22N4O3
• Molecular Mass: 402.44578
• Monoisotopic Mass: 402.16919058
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1ccc(cc1)C)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: Cc1ccc(cc1)n1c(=O)[nH]c(c(c1=O)C1N(C)CCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C23H22N4O3/c1-13-7-9-14(10-8-13)27-22(29)18(21(28)25-23(27)30)20-19-16(11-12-26(20)2)15-5-3-4-6-17(15)24-19/h3-10,20,24,28H,11-12H2,1-2H3,(H,25,30)
• InChIKey: QIMRYSYVBQAQQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267389
• PubChem CID: 4838414

CALCULATED PROPERTIES

• Acid pKa: 6.9330745
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.6648552
• LogD (pH = 7.4): 2.49095
• Log P: 2.876226
• Molar Refractivity: 123.3783 cm^3
• Polarizability: 44.38375 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