2-(piperazin-1-yl)pyrimidine-4-carbonitrile

• ChemBase ID: 44523
• Molecular Formular: C9H11N5
• Molecular Mass: 189.21714
• Monoisotopic Mass: 189.10144538
• SMILES: c1cnc(nc1C#N)N1CCNCC1
• Canonical SMILES: N#Cc1ccnc(n1)N1CCNCC1
• InChI: InChI=1S/C9H11N5/c10-7-8-1-2-12-9(13-8)14-5-3-11-4-6-14/h1-2,11H,3-6H2
• InChIKey: GCSQTXKOGMEAGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)pyrimidine-4-carbonitrile
• IUPAC Traditional name: 2-(piperazin-1-yl)pyrimidine-4-carbonitrile
• Synonyms: 2-Piperazino-4-pyrimidinecarbonitrile

Database IDs

• MDL Number: MFCD11841014
• PubChem SID: 162049286
• PubChem CID: 36995510

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3642192
• LogD (pH = 7.4): -0.75078535
• Log P: 0.54258347
• Molar Refractivity: 53.2019 cm^3
• Polarizability: 19.690376 Å^3
• Polar Surface Area: 64.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 105 °C; 104-105°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%