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

• ChemBase ID: 65760
• Molecular Formular: C15H24N4O4
• Molecular Mass: 324.37546
• Monoisotopic Mass: 324.17975527
• SMILES: c1(cc(nc(n1)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N
• Canonical SMILES: O=C(N(c1cc(N)nc(n1)C)C(=O)OC(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C15H24N4O4/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,(H2,16,17,18)
• InChIKey: ZVNGOQZUIDSNRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21648230
• PubChem SID: 162031499
• PubChem CID: 56973357

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.0150938
• LogD (pH = 7.4): 3.016088
• Log P: 3.0161006
• Molar Refractivity: 86.1806 cm^3
• Polarizability: 32.58833 Å^3
• Polar Surface Area: 107.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%