tert-butyl N-[(4-aminopyrimidin-2-yl)methyl]carbamate

• ChemBase ID: 239464
• Molecular Formular: C10H16N4O2
• Molecular Mass: 224.25964
• Monoisotopic Mass: 224.12732577
• SMILES: n1c(nccc1N)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1nccc(n1)N
• InChI: InChI=1S/C10H16N4O2/c1-10(2,3)16-9(15)13-6-8-12-5-4-7(11)14-8/h4-5H,6H2,1-3H3,(H,13,15)(H2,11,12,14)
• InChIKey: XEYGTGDFZXQZFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(4-aminopyrimidin-2-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(4-aminopyrimidin-2-yl)methyl]carbamate
• Synonyms: tert-butyl N-[(4-aminopyrimidin-2-yl)methyl]carbamate

Database IDs

• MDL Number: MFCD22392062
• PubChem SID: 164295374
• PubChem CID: 71756413

CALCULATED PROPERTIES

• Acid pKa: 13.298337
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8481838
• LogD (pH = 7.4): 0.89019835
• Log P: 0.8907625
• Molar Refractivity: 60.5933 cm^3
• Polarizability: 22.66824 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.381

Product Information

• Purity: 95%