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

• ChemBase ID: 287683
• Molecular Formular: C13H21N5O2
• Molecular Mass: 279.33814
• Monoisotopic Mass: 279.16952494
• SMILES: C(=O)(OC(C)(C)C)N1CCN(CC1)c1nccc(n1)N
• Canonical SMILES: Nc1ccnc(n1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H21N5O2/c1-13(2,3)20-12(19)18-8-6-17(7-9-18)11-15-5-4-10(14)16-11/h4-5H,6-9H2,1-3H3,(H2,14,15,16)
• InChIKey: KVQHCKUTCGHMBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-aminopyrimidin-2-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-aminopyrimidin-2-yl)piperazine-1-carboxylate
• Synonyms: 1-Boc-4-(4-Aminopyrimidin-2-yl)piperazine

Database IDs

• CAS Number: 1041054-18-5
• PubChem SID: 180673214
• PubChem CID: 46738271

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.0947379
• LogD (pH = 7.4): 1.1697093
• Log P: 1.3493617
• Molar Refractivity: 77.8613 cm^3
• Polarizability: 28.606356 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%