N-(furan-2-ylmethyl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

• ChemBase ID: 291602
• Molecular Formular: C15H20BN3O3
• Molecular Mass: 301.1486
• Monoisotopic Mass: 301.15977192
• SMILES: CC1(C)C(C)(C)OB(c2cnc(NCc3ccco3)nc2)O1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnc(nc1)NCc1ccco1
• InChI: InChI=1S/C15H20BN3O3/c1-14(2)15(3,4)22-16(21-14)11-8-17-13(18-9-11)19-10-12-6-5-7-20-12/h5-9H,10H2,1-4H3,(H,17,18,19)
• InChIKey: DWTQFBAKXPKFJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-(furan-2-ylmethyl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• Synonyms: N-(Furan-2-ylmethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

Database IDs

• CAS Number: 1218790-00-1
• MDL Number: MFCD15143595
• PubChem SID: 180677133
• PubChem CID: 53217153

CALCULATED PROPERTIES

• Acid pKa: 13.000332
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7462268
• LogD (pH = 7.4): 2.7463968
• Log P: 2.7464
• Molar Refractivity: 79.5207 cm^3
• Polarizability: 31.664265 Å^3
• Polar Surface Area: 69.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%