4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase ID: 39581
• Molecular Formular: C9H8N4
• Molecular Mass: 172.18662
• Monoisotopic Mass: 172.07489628
• SMILES: n1c(nccc1c1ncccc1)N
• Canonical SMILES: Nc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C9H8N4/c10-9-12-6-4-8(13-9)7-3-1-2-5-11-7/h1-6H,(H2,10,12,13)
• InChIKey: RHXVSZXHWDQESH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(pyridin-2-yl)pyrimidin-2-amine
• Synonyms: 4-(2-Pyridinyl)-2-pyrimidinamine; 4-(pyridin-2-yl)pyrimidin-2-amine

Database IDs

• CAS Number: 66521-65-1
• MDL Number: MFCD00138711
• PubChem SID: 161002888
• PubChem CID: 2764599

CALCULATED PROPERTIES

• Acid pKa: 16.333548
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0976995
• LogD (pH = 7.4): 1.1008093
• Log P: 1.1008492
• Molar Refractivity: 49.604 cm^3
• Polarizability: 19.75146 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 137 - 139 °C; 137-139°C; 164-166°C

Safety Information

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

Product Information

• Purity: >95%; 98%

DETAILS

Toronto Research Chemicals - P991695

Intermediate in the preparation of Nilotinib.

REFERENCES

• Bennett, G., et al.: J. Med. Chem., 21, 623 (1978)