tert-butyl 4-(pyrimidin-4-yl)piperazine-1-carboxylate

• ChemBase ID: 293223
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: O=C(N1CCN(c2ncncc2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccncn1)OC(C)(C)C
• InChI: InChI=1S/C13H20N4O2/c1-13(2,3)19-12(18)17-8-6-16(7-9-17)11-4-5-14-10-15-11/h4-5,10H,6-9H2,1-3H3
• InChIKey: KQDGVJCIWVOYPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(pyrimidin-4-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(pyrimidin-4-yl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(pyrimidin-4-yl)piperazine-1-carboxylate

Database IDs

• CAS Number: 221050-89-1
• PubChem SID: 180678754
• PubChem CID: 18468741

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3141538
• LogD (pH = 7.4): 1.4965477
• Log P: 1.4995016
• Molar Refractivity: 73.2149 cm^3
• Polarizability: 27.449791 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%