4-{[4,6-dihydroxy(4,5,6-13C3)pyrimidin-2-yl]amino}benzonitrile

• ChemBase ID: 167594
• Molecular Formular: C11H8N4O2
• Molecular Mass: 231.18478451
• Monoisotopic Mass: 231.07479003
• SMILES: n1[13c]([13cH][13c](nc1Nc1ccc(cc1)C#N)O)O
• Canonical SMILES: N#Cc1ccc(cc1)Nc1n[13c](O)[13cH][13c](n1)O
• InChI: InChI=1S/C11H8N4O2/c12-6-7-1-3-8(4-2-7)13-11-14-9(16)5-10(17)15-11/h1-5H,(H3,13,14,15,16,17)/i5+1,9+1,10+1
• InChIKey: HJFLUKUOXWTIBQ-CWIKHUNQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4,6-dihydroxy(4,5,6-^1^3C₃)pyrimidin-2-yl]amino}benzonitrile
• IUPAC Traditional name: 4-{[4,6-dihydroxy(4,5,6-^1^3C₃)pyrimidin-2-yl]amino}benzonitrile
• Synonyms: 4-[(4,6-Dihydroxy-2-pyrimidinyl)amino]benzonitrile-13C3

Database IDs

• PubChem SID: 162261727
• PubChem CID: 71316163

CALCULATED PROPERTIES

• Acid pKa: 11.310649
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.6063268
• LogD (pH = 7.4): 2.6062753
• Log P: 2.6063278
• Molar Refractivity: 61.4649 cm^3
• Polarizability: 22.35341 Å^3
• Polar Surface Area: 102.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - D449032

Intermediate in the preparation of HIV replication inhibitors

REFERENCES

• Ludovici, D., et al.: Bioorg. Med. Chem. Lett., 11, 2235 (2001)