tert-butyl N-(5-formylpyrimidin-2-yl)-N-methylcarbamate

• ChemBase ID: 814624
• Molecular Formular: C11H15N3O3
• Molecular Mass: 237.2551
• Monoisotopic Mass: 237.11134136
• SMILES: N(C(=O)OC(C)(C)C)(C)c1ncc(cn1)C=O
• Canonical SMILES: O=Cc1cnc(nc1)N(C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C11H15N3O3/c1-11(2,3)17-10(16)14(4)9-12-5-8(7-15)6-13-9/h5-7H,1-4H3
• InChIKey: UIPPKWUQUNEURE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 955112-46-6

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.216051
• LogD (pH = 7.4): 1.2160511
• Log P: 1.2160511
• Molar Refractivity: 62.6604 cm^3
• Polarizability: 23.446974 Å^3
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%