tert-butyl N-[(tert-butoxy)carbonyl]-N-(6-chloro-2-methylpyrimidin-4-yl)carbamate

• ChemBase ID: 65759
• Molecular Formular: C15H22ClN3O4
• Molecular Mass: 343.80588
• Monoisotopic Mass: 343.12988388
• SMILES: c1(cc(nc(n1)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)Cl
• Canonical SMILES: O=C(N(c1cc(Cl)nc(n1)C)C(=O)OC(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C15H22ClN3O4/c1-9-17-10(16)8-11(18-9)19(12(20)22-14(2,3)4)13(21)23-15(5,6)7/h8H,1-7H3
• InChIKey: LMNHTSKUHWUCEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(tert-butoxy)carbonyl]-N-(6-chloro-2-methylpyrimidin-4-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(tert-butoxycarbonyl)-N-(6-chloro-2-methylpyrimidin-4-yl)carbamate
• Synonyms: 2-Methyl-6-[bis(tert-butoxycarbonyl)-amino]-4-chloropyrimidine

Database IDs

• MDL Number: MFCD22199258
• PubChem SID: 162031498
• PubChem CID: 71299181

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.028026
• LogD (pH = 7.4): 4.0280266
• Log P: 4.0280266
• Molar Refractivity: 87.0328 cm^3
• Polarizability: 33.42777 Å^3
• Polar Surface Area: 81.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%