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

• ChemBase ID: 214725
• Molecular Formular: C23H21ClN4O4
• Molecular Mass: 452.89024
• Monoisotopic Mass: 452.12513285
• SMILES: c1(c(n(c(=O)n(c1=O)c1ccc(cc1)Cl)C)O)C1c2[nH]c3c(c2CCN1)cc(cc3)OC
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(O)n(C)c(=O)n(c1=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H21ClN4O4/c1-27-21(29)18(22(30)28(23(27)31)13-5-3-12(24)4-6-13)20-19-15(9-10-25-20)16-11-14(32-2)7-8-17(16)26-19/h3-8,11,20,25-26,29H,9-10H2,1-2H3
• InChIKey: KGDWFYUNNWPERP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270635
• PubChem CID: 4968115

CALCULATED PROPERTIES

• Acid pKa: 5.454091
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1817148
• LogD (pH = 7.4): 1.3019412
• Log P: 1.3768225
• Molar Refractivity: 129.2071 cm^3
• Polarizability: 47.0127 Å^3
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds