tert-butyl 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate

• ChemBase ID: 802057
• Molecular Formular: C19H31BN4O4
• Molecular Mass: 390.28484
• Monoisotopic Mass: 390.24383589
• SMILES: C1CN(CCN1C(=O)OC(C)(C)C)c1nc(ccn1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1nccc(n1)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C19H31BN4O4/c1-17(2,3)26-16(25)24-12-10-23(11-13-24)15-21-9-8-14(22-15)20-27-18(4,5)19(6,7)28-20/h8-9H,10-13H2,1-7H3
• InChIKey: UOABCRCDEIJYAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate
• Synonyms: TERT-BUTYL 4-[4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIMIDIN-2-YL]PIPERAZINE-1-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.9742875
• LogD (pH = 7.4): 3.9743
• Log P: 3.9743
• Molar Refractivity: 102.816 cm^3
• Polarizability: 41.134224 Å^3
• Polar Surface Area: 77.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%