N-[(4-methoxyphenyl)methyl]-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

• ChemBase ID: 292193
• Molecular Formular: C18H24BN3O3
• Molecular Mass: 341.21246
• Monoisotopic Mass: 341.19107204
• SMILES: CC1(C)C(C)(C)OB(c2cnc(NCc3ccc(OC)cc3)nc2)O1
• Canonical SMILES: COc1ccc(cc1)CNc1ncc(cn1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C18H24BN3O3/c1-17(2)18(3,4)25-19(24-17)14-11-21-16(22-12-14)20-10-13-6-8-15(23-5)9-7-13/h6-9,11-12H,10H2,1-5H3,(H,20,21,22)
• InChIKey: ZKEHIHHVZOMIFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• Synonyms: N-(4-Methoxybenzyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

Database IDs

• CAS Number: 1218790-01-2
• MDL Number: MFCD15143596
• PubChem SID: 180677724
• PubChem CID: 53217154

CALCULATED PROPERTIES

• Acid pKa: 13.818018
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.545118
• LogD (pH = 7.4): 3.5452976
• Log P: 3.5453
• Molar Refractivity: 93.593 cm^3
• Polarizability: 37.30319 Å^3
• Polar Surface Area: 65.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%