2,4-diaminopyrimidine-5-carbonitrile

• ChemBase ID: 66582
• Molecular Formular: C5H5N5
• Molecular Mass: 135.1267
• Monoisotopic Mass: 135.05449519
• SMILES: c1(nc(c(cn1)C#N)N)N
• Canonical SMILES: N#Cc1cnc(nc1N)N
• InChI: InChI=1S/C5H5N5/c6-1-3-2-9-5(8)10-4(3)7/h2H,(H4,7,8,9,10)
• InChIKey: OYUQCQCQLDTRHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diaminopyrimidine-5-carbonitrile
• IUPAC Traditional name: 2,4-diaminopyrimidine-5-carbonitrile
• Synonyms: 2,4-Diaminopyrimidine-5-carbonitrile; 2,4-Diamino-5-cyanopyrimidine; 2,4-Diamino-5-pyrimidinecarbonitrile; NSC 135235

Database IDs

• CAS Number: 16462-27-4
• MDL Number: MFCD00085600
• PubChem SID: 162032319
• PubChem CID: 282115

CALCULATED PROPERTIES

• Acid pKa: 16.362043
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.48708484
• LogD (pH = 7.4): -0.47888237
• Log P: -0.47877672
• Molar Refractivity: 38.1042 cm^3
• Polarizability: 12.704162 Å^3
• Polar Surface Area: 101.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetic Acid; DMSO
• Apperance: Yellow Solid

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%

DETAILS

Toronto Research Chemicals - D416740

Intermediate for the preparation of medicines and agrochemicals.

REFERENCES

• Otzen, T., et al.: J. Med. Chem., 47, 240 (2004)