tert-butyl N-(5-bromopyrimidin-2-yl)-N-[(tert-butoxy)carbonyl]carbamate

• ChemBase ID: 90395
• Molecular Formular: C14H20BrN3O4
• Molecular Mass: 374.2303
• Monoisotopic Mass: 373.06371814
• SMILES: N(c1ncc(cn1)Br)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N(c1ncc(cn1)Br)C(=O)OC(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C14H20BrN3O4/c1-13(2,3)21-11(19)18(12(20)22-14(4,5)6)10-16-7-9(15)8-17-10/h7-8H,1-6H3
• InChIKey: GDKYABNFMXOTAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-bromopyrimidin-2-yl)-N-[(tert-butoxy)carbonyl]carbamate
• IUPAC Traditional name: tert-butyl N-(5-bromopyrimidin-2-yl)-N-(tert-butoxycarbonyl)carbamate
• Synonyms: 2-[Bis(tert-butoxycarbonyl)amino]-5-bromopyrimidine; 2-Amino-5-bromopyrimidine, 2,2-Bis-BOC protected; tert-butyl N-(5-bromopyrimidin-2-yl)-N-[(tert-butoxy)carbonyl]carbamate; 2-[Bis(tert-Butoxycarbonyl)amino]-5-bromopyrimidine; 2-(N,N,-BisBoc-amino)-5-bromopyrimidine

Database IDs

• CAS Number: 209959-33-1
• MDL Number: MFCD08275685
• PubChem SID: 162077208
• PubChem CID: 11977091

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7104843
• LogD (pH = 7.4): 3.7104843
• Log P: 3.7104843
• Molar Refractivity: 83.7976 cm^3
• Polarizability: 32.611256 Å^3
• Polar Surface Area: 81.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: >95%; 95+%