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

• ChemBase ID: 209459
• Molecular Formular: C21H17ClN4O3
• Molecular Mass: 408.83768
• Monoisotopic Mass: 408.0989181
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cccc3)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C21H17ClN4O3/c22-11-4-3-5-12(10-11)26-20(28)16(19(27)25-21(26)29)18-17-14(8-9-23-18)13-6-1-2-7-15(13)24-17/h1-7,10,18,23-24,27H,8-9H2,(H,25,29)
• InChIKey: RMAQUNDUMIIBMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265369
• PubChem CID: 4835535

CALCULATED PROPERTIES

• Acid pKa: 5.61559
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.1899995
• LogD (pH = 7.4): 1.3926163
• Log P: 1.4643443
• Molar Refractivity: 117.8472 cm^3
• Polarizability: 42.64778 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds