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

• ChemBase ID: 198897
• Molecular Formular: C24H24N4O3
• Molecular Mass: 416.47236
• Monoisotopic Mass: 416.18484065
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1ccc(cc1)C(C)C)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: CC(c1ccc(cc1)n1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O)C
• InChI: InChI=1S/C24H24N4O3/c1-13(2)14-7-9-15(10-8-14)28-23(30)19(22(29)27-24(28)31)21-20-17(11-12-25-21)16-5-3-4-6-18(16)26-20/h3-10,13,21,25-26,29H,11-12H2,1-2H3,(H,27,31)
• InChIKey: KYNGBOGEFWBECF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254807
• PubChem CID: 3386132

CALCULATED PROPERTIES

• Acid pKa: 5.8820043
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.9060297
• LogD (pH = 7.4): 2.2762363
• Log P: 2.3384173
• Molar Refractivity: 127.2332 cm^3
• Polarizability: 46.225117 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds