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

• ChemBase ID: 209143
• Molecular Formular: C23H21ClN4O4
• Molecular Mass: 452.89024
• Monoisotopic Mass: 452.12513285
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cc(cc3)OC)c1cc(ccc1C)Cl
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(O)[nH]c(=O)n(c1=O)c1cc(Cl)ccc1C
• InChI: InChI=1S/C23H21ClN4O4/c1-11-3-4-12(24)9-17(11)28-22(30)18(21(29)27-23(28)31)20-19-14(7-8-25-20)15-10-13(32-2)5-6-16(15)26-19/h3-6,9-10,20,25-26,29H,7-8H2,1-2H3,(H,27,31)
• InChIKey: ITOLWRUKGSLPKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265053
• PubChem CID: 4835187

CALCULATED PROPERTIES

• Acid pKa: 5.527621
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.4980359
• LogD (pH = 7.4): 1.6536493
• Log P: 1.7273111
• Molar Refractivity: 129.3516 cm^3
• Polarizability: 46.93615 Å^3
• Polar Surface Area: 106.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds