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: 208918
• Molecular Formular: C15H14N4O3
• Molecular Mass: 298.29666
• Monoisotopic Mass: 298.10659033
• SMILES: c1(c([nH]c(=O)[nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: O=c1[nH]c(O)c(c(=O)[nH]1)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C15H14N4O3/c20-13-10(14(21)19-15(22)18-13)12-11-8(5-6-16-12)7-3-1-2-4-9(7)17-11/h1-4,12,16-17H,5-6H2,(H3,18,19,20,21,22)
• InChIKey: GKIOPCKJTROXBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264828
• PubChem CID: 4834894

CALCULATED PROPERTIES

• Acid pKa: 6.250325
• H Acceptors: 4
• H Donor: 5
• LogD (pH = 5.5): -1.1566058
• LogD (pH = 7.4): -0.485563
• Log P: -0.45993656
• Molar Refractivity: 88.3681 cm^3
• Polarizability: 31.208317 Å^3
• Polar Surface Area: 106.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds