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

• ChemBase ID: 41110
• Molecular Formular: C9H8N4
• Molecular Mass: 172.18662
• Monoisotopic Mass: 172.07489628
• SMILES: n1c(c2cnccc2)nccc1N
• Canonical SMILES: Nc1ccnc(n1)c1cccnc1
• InChI: InChI=1S/C9H8N4/c10-8-3-5-12-9(13-8)7-2-1-4-11-6-7/h1-6H,(H2,10,12,13)
• InChIKey: USBDVWRRXXQEOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC Traditional name: 2-(pyridin-3-yl)pyrimidin-4-amine
• Synonyms: 2-(3-Pyridinyl)-4-pyrimidinamine

Database IDs

• CAS Number: 61310-31-4
• MDL Number: MFCD03001257
• PubChem SID: 162045873
• PubChem CID: 2763813

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7945375
• LogD (pH = 7.4): 1.0064443
• Log P: 1.0099574
• Molar Refractivity: 60.9904 cm^3
• Polarizability: 19.055557 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163 °C; 161-163°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%