6-tert-butylpyrimidine-2,4-diamine

• ChemBase ID: 81661
• Molecular Formular: C8H14N4
• Molecular Mass: 166.22356
• Monoisotopic Mass: 166.12184647
• SMILES: n1c(nc(cc1N)C(C)(C)C)N
• Canonical SMILES: Nc1nc(N)nc(c1)C(C)(C)C
• InChI: InChI=1S/C8H14N4/c1-8(2,3)5-4-6(9)12-7(10)11-5/h4H,1-3H3,(H4,9,10,11,12)
• InChIKey: VNQNQIXFWUDBDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butylpyrimidine-2,4-diamine
• IUPAC Traditional name: 6-tert-butylpyrimidine-2,4-diamine
• Synonyms: 6-(tert-butyl)pyrimidine-2,4-diamine

Database IDs

• CAS Number: 175137-26-5
• MDL Number: MFCD00052078
• PubChem SID: 162068780
• PubChem CID: 2777590

CALCULATED PROPERTIES

• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 16.999992
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1775762
• LogD (pH = 7.4): 1.0859499
• Log P: 1.5960337
• Molar Refractivity: 50.6765 cm^3
• Polarizability: 18.101791 Å^3

PROPERTIES

Product Information

• Purity: 98%