3-(pyrimidin-5-yl)pyridin-4-amine

• ChemBase ID: 796779
• Molecular Formular: C9H8N4
• Molecular Mass: 172.18662
• Monoisotopic Mass: 172.07489628
• SMILES: n1cc(c(cc1)N)c1cncnc1
• Canonical SMILES: Nc1ccncc1c1cncnc1
• InChI: InChI=1S/C9H8N4/c10-9-1-2-11-5-8(9)7-3-12-6-13-4-7/h1-6H,(H2,10,11)
• InChIKey: XPPVDNNUVZJFQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrimidin-5-yl)pyridin-4-amine
• IUPAC Traditional name: 3-(pyrimidin-5-yl)pyridin-4-amine
• Synonyms: 3-(PyriMidin-5-yl)pyridin-4-aMine

Database IDs

• CAS Number: 1339398-96-7

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3307613
• LogD (pH = 7.4): -1.1023489
• Log P: -0.34963757
• Molar Refractivity: 50.402 cm^3
• Polarizability: 19.742851 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%