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

• ChemBase ID: 213346
• Molecular Formular: C23H21ClN4O3
• Molecular Mass: 436.89084
• Monoisotopic Mass: 436.13021823
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1cc(c(cc1)C)Cl)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: Cc1ccc(cc1Cl)n1c(=O)[nH]c(c(c1=O)C1N(C)CCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C23H21ClN4O3/c1-12-7-8-13(11-16(12)24)28-22(30)18(21(29)26-23(28)31)20-19-15(9-10-27(20)2)14-5-3-4-6-17(14)25-19/h3-8,11,20,25,29H,9-10H2,1-2H3,(H,26,31)
• InChIKey: UTFMYCUXFHVXEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269256
• PubChem CID: 4967104

CALCULATED PROPERTIES

• Acid pKa: 5.5189505
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.2240098
• LogD (pH = 7.4): 2.8004138
• Log P: 3.366802
• Molar Refractivity: 128.1831 cm^3
• Polarizability: 46.249554 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