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

• ChemBase ID: 167115
• Molecular Formular: C11H6Cl2N4
• Molecular Mass: 268.07610451
• Monoisotopic Mass: 267.00701609
• SMILES: n1[13c]([13cH][13c](nc1Nc1ccc(cc1)C#N)Cl)Cl
• Canonical SMILES: N#Cc1ccc(cc1)Nc1n[13c](Cl)[13cH][13c](n1)Cl
• InChI: InChI=1S/C11H6Cl2N4/c12-9-5-10(13)17-11(16-9)15-8-3-1-7(6-14)2-4-8/h1-5H,(H,15,16,17)/i5+1,9+1,10+1
• InChIKey: MPEUVAXCNNGXQX-CWIKHUNQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162261248
• PubChem CID: 71315987

CALCULATED PROPERTIES

• Acid pKa: 12.164175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6729867
• LogD (pH = 7.4): 3.6729798
• Log P: 3.6729872
• Molar Refractivity: 68.6083 cm^3
• Polarizability: 25.034481 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - D435667

Intermediate in the preparation of HIV replication inhibitors

REFERENCES

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