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

• ChemBase ID: 208128
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)CC=C)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: C=CCn1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C18H18N4O3/c1-2-9-22-17(24)13(16(23)21-18(22)25)15-14-11(7-8-19-15)10-5-3-4-6-12(10)20-14/h2-6,15,19-20,23H,1,7-9H2,(H,21,25)
• InChIKey: MIYKTYQBWVCJOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264038
• PubChem CID: 4834015

CALCULATED PROPERTIES

• Acid pKa: 6.3234773
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.19283772
• LogD (pH = 7.4): 0.5339431
• Log P: 0.55456567
• Molar Refractivity: 102.4275 cm^3
• Polarizability: 36.484287 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds