N,N-dimethyl-5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidin-2-amine

• ChemBase ID: 800732
• Molecular Formular: C13H22BN3O2
• Molecular Mass: 263.14368
• Monoisotopic Mass: 263.18050736
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1cnc(nc1)N(C)C
• Canonical SMILES: CN(c1ncc(cn1)CB1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C13H22BN3O2/c1-12(2)13(3,4)19-14(18-12)7-10-8-15-11(16-9-10)17(5)6/h8-9H,7H2,1-6H3
• InChIKey: AJAJIXJSUZKCEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidin-2-amine
• IUPAC Traditional name: N,N-dimethyl-5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidin-2-amine
• Synonyms: 2-([2-(DIMETHYLAMINO)PYRIMIDIN-5-YL]METHYL)-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6658719
• LogD (pH = 7.4): 2.6675782
• Log P: 2.6676
• Molar Refractivity: 71.753 cm^3
• Polarizability: 28.890953 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%