tert-butyl 4-(pyrimidin-5-yl)piperazine-1-carboxylate

• ChemBase ID: 292310
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: O=C(N1CCN(c2cncnc2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cncnc1)OC(C)(C)C
• InChI: InChI=1S/C13H20N4O2/c1-13(2,3)19-12(18)17-6-4-16(5-7-17)11-8-14-10-15-9-11/h8-10H,4-7H2,1-3H3
• InChIKey: JWFIRRWHYFDUCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(pyrimidin-5-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(pyrimidin-5-yl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(pyrimidin-5-yl)piperazine-1-carboxylate

Database IDs

• CAS Number: 634468-96-5
• MDL Number: MFCD11872512
• PubChem SID: 180677841
• PubChem CID: 67325143

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9049032
• LogD (pH = 7.4): 0.90504223
• Log P: 0.905044
• Molar Refractivity: 72.9014 cm^3
• Polarizability: 27.454523 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%