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

• ChemBase ID: 59736
• Molecular Formular: C9H8N4
• Molecular Mass: 172.18662
• Monoisotopic Mass: 172.07489628
• SMILES: n1c(nccc1c1ccncc1)N
• Canonical SMILES: Nc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C9H8N4/c10-9-12-6-3-8(13-9)7-1-4-11-5-2-7/h1-6H,(H2,10,12,13)
• InChIKey: FMCZZTJYJOQZHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 66521-70-8
• MDL Number: MFCD03305477
• PubChem SID: 162064499
• PubChem CID: 1481944

CALCULATED PROPERTIES

• Acid pKa: 16.528704
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6871814
• LogD (pH = 7.4): 0.71463937
• Log P: 0.7149988
• Molar Refractivity: 49.976 cm^3
• Polarizability: 19.744122 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%