tert-butyl 4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate

• ChemBase ID: 290773
• Molecular Formular: C19H31BN4O4
• Molecular Mass: 390.28484
• Monoisotopic Mass: 390.24383589
• SMILES: O=C(N1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ncc(cn1)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C19H31BN4O4/c1-17(2,3)26-16(25)24-10-8-23(9-11-24)15-21-12-14(13-22-15)20-27-18(4,5)19(6,7)28-20/h12-13H,8-11H2,1-7H3
• InChIKey: YODSUBUWTUTLAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl)piperazine-1-carboxylate; 2-(4-BOC-PIPERAZIN-1-YL)PYRIMIDINE-5-BORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 940284-98-0
• PubChem SID: 180676304
• PubChem CID: 46739020

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.2755783
• LogD (pH = 7.4): 3.2756984
• Log P: 3.2757
• Molar Refractivity: 102.5025 cm^3
• Polarizability: 41.129284 Å^3
• Polar Surface Area: 77.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%