N-(2-methyl-4-nitrophenyl)-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase ID: 174093
• Molecular Formular: C16H13N5O2
• Molecular Mass: 307.30672
• Monoisotopic Mass: 307.10692468
• SMILES: c1(ccc(c(c1)C)Nc1nc(ccn1)c1cccnc1)[N+](=O)[O-]
• Canonical SMILES: Cc1cc(ccc1Nc1nccc(n1)c1cccnc1)[N+](=O)[O-]
• InChI: InChI=1S/C16H13N5O2/c1-11-9-13(21(22)23)4-5-14(11)19-16-18-8-6-15(20-16)12-3-2-7-17-10-12/h2-10H,1H3,(H,18,19,20)
• InChIKey: BOYUMEWFHBQARY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-4-nitrophenyl)-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-(2-methyl-4-nitrophenyl)-4-(pyridin-3-yl)pyrimidin-2-amine
• Synonyms: N-(2-Methyl-4-nitrophenyl)-4-(3-pyridyl)-2-pyrimidineamine; N-(2-Methyl-4-nitrophenyl)-4-(3-pyridinyl)-2-pyrimidinamine

Database IDs

• CAS Number: 796738-71-1
• PubChem SID: 164230003
• PubChem CID: 45790180

CALCULATED PROPERTIES

• Acid pKa: 12.0479555
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.415129
• LogD (pH = 7.4): 3.4369593
• Log P: 3.437256
• Molar Refractivity: 86.1277 cm^3
• Polarizability: 32.94048 Å^3
• Polar Surface Area: 96.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Pale Solid

DETAILS

Toronto Research Chemicals - M325590

Intermediate in the preparation of Imatinib impurities.

REFERENCES

• Zimmermann., A., et al.: Bioorg. Med. Chem. Lett., 7, 187 (1997)