3-(2,3-dimethylphenyl)-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: 208481
• Molecular Formular: C23H22N4O3
• Molecular Mass: 402.44578
• Monoisotopic Mass: 402.16919058
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cccc3)c1c(c(ccc1)C)C
• Canonical SMILES: Cc1c(C)cccc1n1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C23H22N4O3/c1-12-6-5-9-17(13(12)2)27-22(29)18(21(28)26-23(27)30)20-19-15(10-11-24-20)14-7-3-4-8-16(14)25-19/h3-9,20,24-25,28H,10-11H2,1-2H3,(H,26,30)
• InChIKey: LRUHIBUMFNTJHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264391
• PubChem CID: 4834429

CALCULATED PROPERTIES

• Acid pKa: 6.0432568
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.7212477
• LogD (pH = 7.4): 2.2116847
• Log P: 2.2634196
• Molar Refractivity: 123.1248 cm^3
• Polarizability: 44.307003 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers (4:3)
• Classification: Derivatives & analogs of Natural Compounds