tert-butyl 4-(4-cyanopyrimidin-2-yl)piperazine-1-carboxylate

• ChemBase ID: 44406
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: c1cnc(nc1C#N)N1CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: N#Cc1ccnc(n1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H19N5O2/c1-14(2,3)21-13(20)19-8-6-18(7-9-19)12-16-5-4-11(10-15)17-12/h4-5H,6-9H2,1-3H3
• InChIKey: AAUXQCMFMNQGDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-cyanopyrimidin-2-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-cyanopyrimidin-2-yl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(4-cyano-2-pyrimidinyl)tetrahydro-1(2H)-pyrazinecarboxylate

Database IDs

• MDL Number: MFCD11841011
• PubChem SID: 162049169
• PubChem CID: 36995492

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8257762
• LogD (pH = 7.4): 1.8257766
• Log P: 1.8257766
• Molar Refractivity: 78.197 cm^3
• Polarizability: 29.313025 Å^3
• Polar Surface Area: 82.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 151 °C; 150-151°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%