5-{2-ethyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 215427
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c1(c(n(c(=O)n(c1=O)C)C)O)C1c2c(c3c([nH]2)cccc3)CCN1CC
• Canonical SMILES: CCN1CCc2c(C1c1c(O)n(C)c(=O)n(c1=O)C)[nH]c1c2cccc1
• InChI: InChI=1S/C19H22N4O3/c1-4-23-10-9-12-11-7-5-6-8-13(11)20-15(12)16(23)14-17(24)21(2)19(26)22(3)18(14)25/h5-8,16,20,24H,4,9-10H2,1-3H3
• InChIKey: MCEMBJYBPHJPPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271337
• PubChem CID: 16406018

CALCULATED PROPERTIES

• Acid pKa: 7.344383
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7704299
• LogD (pH = 7.4): 1.1233573
• Log P: 1.265162
• Molar Refractivity: 108.2048 cm^3
• Polarizability: 38.56714 Å^3
• Polar Surface Area: 79.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: C2H5OH
• Classification: Derivatives & analogs of Natural Compounds