2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetonitrile

• ChemBase ID: 255431
• Molecular Formular: C10H13N5
• Molecular Mass: 203.24372
• Monoisotopic Mass: 203.11709544
• SMILES: c1(N2CCN(CC2)CC#N)ncccn1
• Canonical SMILES: N#CCN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C10H13N5/c11-2-5-14-6-8-15(9-7-14)10-12-3-1-4-13-10/h1,3-4H,5-9H2
• InChIKey: GNHNLTWAAXUZQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetonitrile
• IUPAC Traditional name: 2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetonitrile
• Synonyms: (4-pyrimidin-2-ylpiperazin-1-yl)acetonitrile

Database IDs

• MDL Number: MFCD09906907
• PubChem SID: 164311341
• PubChem CID: 22688903

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.2136424
• LogD (pH = 7.4): 0.2195414
• Log P: 0.21961708
• Molar Refractivity: 58.2109 cm^3
• Polarizability: 21.375776 Å^3
• Polar Surface Area: 56.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): -0.834

Product Information

• Purity: 95%