tert-butyl N-(6-aminopyrimidin-4-yl)-N-[(tert-butoxy)carbonyl]carbamate

• ChemBase ID: 65758
• Molecular Formular: C14H22N4O4
• Molecular Mass: 310.34888
• Monoisotopic Mass: 310.1641052
• SMILES: c1(cc(ncn1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N
• Canonical SMILES: O=C(N(c1ncnc(c1)N)C(=O)OC(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C14H22N4O4/c1-13(2,3)21-11(19)18(12(20)22-14(4,5)6)10-7-9(15)16-8-17-10/h7-8H,1-6H3,(H2,15,16,17)
• InChIKey: ZPJZIZPTJRFVIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(6-aminopyrimidin-4-yl)-N-[(tert-butoxy)carbonyl]carbamate
• IUPAC Traditional name: tert-butyl N-(6-aminopyrimidin-4-yl)-N-(tert-butoxycarbonyl)carbamate
• Synonyms: 6-[Bis(tert-butoxycarbonyl)-amino]-4-aminopyrimidine

Database IDs

• MDL Number: MFCD22199257
• PubChem SID: 162031497
• PubChem CID: 56973359

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.622854
• LogD (pH = 7.4): 2.6229339
• Log P: 2.6229348
• Molar Refractivity: 81.5562 cm^3
• Polarizability: 30.832893 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%