tert-butyl N-methyl-N-(5-methylpyrimidin-2-yl)carbamate

• ChemBase ID: 814623
• Molecular Formular: C11H17N3O2
• Molecular Mass: 223.27158
• Monoisotopic Mass: 223.1320768
• SMILES: N(C(=O)OC(C)(C)C)(c1ncc(cn1)C)C
• Canonical SMILES: Cc1cnc(nc1)N(C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C11H17N3O2/c1-8-6-12-9(13-7-8)14(5)10(15)16-11(2,3)4/h6-7H,1-5H3
• InChIKey: CGXVPTPHNKOFIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-methyl-N-(5-methylpyrimidin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-methyl-N-(5-methylpyrimidin-2-yl)carbamate
• Synonyms: tert-butyl methyl(5-methylpyrimidin-2-yl)carbamate

Database IDs

• CAS Number: 930272-56-3

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.01697
• LogD (pH = 7.4): 2.0169702
• Log P: 2.0169702
• Molar Refractivity: 61.1176 cm^3
• Polarizability: 23.269876 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%