N-(2-methyl-5-nitrophenyl)-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase ID: 174092
• Molecular Formular: C16H13N5O2
• Molecular Mass: 307.30672
• Monoisotopic Mass: 307.10692468
• SMILES: c1ccncc1c1nc(ncc1)Nc1c(ccc(c1)[N+](=O)[O-])C
• Canonical SMILES: Cc1ccc(cc1Nc1nccc(n1)c1cccnc1)[N+](=O)[O-]
• InChI: InChI=1S/C16H13N5O2/c1-11-4-5-13(21(22)23)9-15(11)20-16-18-8-6-14(19-16)12-3-2-7-17-10-12/h2-10H,1H3,(H,18,19,20)
• InChIKey: OJITWRFPRCHSMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-5-nitrophenyl)-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-(2-methyl-5-nitrophenyl)-4-(pyridin-3-yl)pyrimidin-2-amine
• Synonyms: (2-Methyl-5-nitrophenyl)[4-(pyridin-3-yl)pyrimidin-2-yl]amine; 2-Methyl-5-nitro-N-[4-(pyridin-3-yl)pyrimidin-2-yl]benzenamine; N-(2-Methyl-5-nitrophenyl)-4-(pyridin-3-yl)pyrimidin-2-amine; N-(2-Methyl-5-nitrophenyl)-4-(3-pyridyl)-2-pyrimidine-amine; N-(2-Methyl-5-nitrophenyl)-4-(pyridin-3-yl)pyrimidin-2-amine

Database IDs

• CAS Number: 152460-09-8
• MDL Number: MFCD02179269
• PubChem SID: 164230002
• PubChem CID: 10686149

CALCULATED PROPERTIES

• Acid pKa: 11.972327
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.4151337
• LogD (pH = 7.4): 3.4369576
• Log P: 3.437256
• Molar Refractivity: 85.1235 cm^3
• Polarizability: 32.941093 Å^3
• Polar Surface Area: 93.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Solid
• Melting Point: 188-193°C

Product Information

• Purity: 95+%