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

• ChemBase ID: 41102
• Molecular Formular: C9H8N4
• Molecular Mass: 172.18662
• Monoisotopic Mass: 172.07489628
• SMILES: n1c(nccc1N)c1ccncc1
• Canonical SMILES: Nc1ccnc(n1)c1ccncc1
• InChI: InChI=1S/C9H8N4/c10-8-3-6-12-9(13-8)7-1-4-11-5-2-7/h1-6H,(H2,10,12,13)
• InChIKey: AFNZWLWIUXHAIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 61310-29-0
• MDL Number: MFCD00119822
• PubChem SID: 162045865
• PubChem CID: 2804233

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.67587364
• LogD (pH = 7.4): 1.0035902
• Log P: 1.0099574
• Molar Refractivity: 60.9904 cm^3
• Polarizability: 19.05378 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262 - 264 °C; 262-264°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%