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

• ChemBase ID: 208198
• Molecular Formular: C29H26N4O3
• Molecular Mass: 478.54174
• Monoisotopic Mass: 478.20049071
• SMILES: c1(c(n(c(=O)n(c1=O)c1ccc(cc1)C)c1ccc(cc1)C)O)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: Cc1ccc(cc1)n1c(O)c(C2NCCc3c2[nH]c2c3cccc2)c(=O)n(c1=O)c1ccc(cc1)C
• InChI: InChI=1S/C29H26N4O3/c1-17-7-11-19(12-8-17)32-27(34)24(28(35)33(29(32)36)20-13-9-18(2)10-14-20)26-25-22(15-16-30-26)21-5-3-4-6-23(21)31-25/h3-14,26,30-31,34H,15-16H2,1-2H3
• InChIKey: ITQJVFHIDFFYEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264108
• PubChem CID: 4834098

CALCULATED PROPERTIES

• Acid pKa: 7.788614
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.6800075
• LogD (pH = 7.4): 4.8405824
• Log P: 4.788329
• Molar Refractivity: 147.7991 cm^3
• Polarizability: 53.897205 Å^3
• Polar Surface Area: 88.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds