4-methyl-2-(methylsulfanyl)-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

• ChemBase ID: 810514
• Molecular Formular: C12H19BN2O2S
• Molecular Mass: 266.16746
• Monoisotopic Mass: 266.12602926
• SMILES: CC1(C)OB(OC1(C)C)c1cc(nc(n1)SC)C
• Canonical SMILES: CSc1nc(cc(n1)C)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H19BN2O2S/c1-8-7-9(15-10(14-8)18-6)13-16-11(2,3)12(4,5)17-13/h7H,1-6H3
• InChIKey: VGYAPBFQVPKFEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(methylsulfanyl)-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• IUPAC Traditional name: 4-methyl-2-(methylsulfanyl)-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• Synonyms: 2-METHYLTHIO-6-METHYLPYRIMIDINE-4-BORONIC ACID PINACOL ESTER

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9719965
• LogD (pH = 7.4): 3.972
• Log P: 3.972
• Molar Refractivity: 69.9873 cm^3
• Polarizability: 28.900318 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%