tert-butyl N-[5-(hydroxymethyl)pyrimidin-2-yl]-N-methylcarbamate

• ChemBase ID: 814625
• Molecular Formular: C11H17N3O3
• Molecular Mass: 239.27098
• Monoisotopic Mass: 239.12699142
• SMILES: N(C(=O)OC(C)(C)C)(C)c1ncc(cn1)CO
• Canonical SMILES: OCc1cnc(nc1)N(C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C11H17N3O3/c1-11(2,3)17-10(16)14(4)9-12-5-8(7-15)6-13-9/h5-6,15H,7H2,1-4H3
• InChIKey: LHEZREHEHFVQBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[5-(hydroxymethyl)pyrimidin-2-yl]-N-methylcarbamate
• IUPAC Traditional name: tert-butyl N-[5-(hydroxymethyl)pyrimidin-2-yl]-N-methylcarbamate
• Synonyms: tert-butyl 5-(hydroxymethyl)pyrimidin-2-yl(methyl)carbamate

Database IDs

• CAS Number: 1004971-75-8

CALCULATED PROPERTIES

• Acid pKa: 14.335157
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7361989
• LogD (pH = 7.4): 0.7361989
• Log P: 0.7361989
• Molar Refractivity: 62.8923 cm^3
• Polarizability: 23.996029 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%