3-(4-bromophenyl)-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: 211607
• Molecular Formular: C22H19BrN4O3
• Molecular Mass: 467.31526
• Monoisotopic Mass: 466.06405249
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1ccc(cc1)Br)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: Brc1ccc(cc1)n1c(=O)[nH]c(c(c1=O)C1N(C)CCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C22H19BrN4O3/c1-26-11-10-15-14-4-2-3-5-16(14)24-18(15)19(26)17-20(28)25-22(30)27(21(17)29)13-8-6-12(23)7-9-13/h2-9,19,24,28H,10-11H2,1H3,(H,25,30)
• InChIKey: WYHLFLGEKBLBRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-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-(4-bromophenyl)-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: 164267517
• PubChem CID: 4838714

CALCULATED PROPERTIES

• Acid pKa: 5.4613147
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.8340397
• LogD (pH = 7.4): 2.356816
• Log P: 2.9578514
• Molar Refractivity: 125.9599 cm^3
• Polarizability: 45.341133 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