2-(pyrrolidin-1-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

• ChemBase ID: 802047
• Molecular Formular: C14H22BN3O2
• Molecular Mass: 275.15438
• Monoisotopic Mass: 275.18050736
• SMILES: c1c(nc(nc1)N1CCCC1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccnc(n1)N1CCCC1
• InChI: InChI=1S/C14H22BN3O2/c1-13(2)14(3,4)20-15(19-13)11-7-8-16-12(17-11)18-9-5-6-10-18/h7-8H,5-6,9-10H2,1-4H3
• InChIKey: KYFREYYVIBGVFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• Synonyms: 2-(PYRROLIDIN-1-YL)-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIMIDINE

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7360868
• LogD (pH = 7.4): 3.7360997
• Log P: 3.7361
• Molar Refractivity: 74.6065 cm^3
• Polarizability: 29.996927 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%