3-(3,5-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: 209455
• 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)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C23H22N4O3/c1-12-9-13(2)11-14(10-12)27-22(29)18(21(28)26-23(27)30)20-19-16(7-8-24-20)15-5-3-4-6-17(15)25-19/h3-6,9-11,20,24-25,28H,7-8H2,1-2H3,(H,26,30)
• InChIKey: GVTGEOCIIAPYIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-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-(3,5-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: 164265365
• PubChem CID: 4835530

CALCULATED PROPERTIES

• Acid pKa: 6.040671
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.7208002
• LogD (pH = 7.4): 2.2092419
• Log P: 2.2611618
• Molar Refractivity: 123.1248 cm^3
• Polarizability: 44.3064 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