4,6-di-tert-butylpyrimidin-2-amine

• ChemBase ID: 238797
• Molecular Formular: C12H21N3
• Molecular Mass: 207.31524
• Monoisotopic Mass: 207.17354769
• SMILES: c1(nc(cc(n1)C(C)(C)C)C(C)(C)C)N
• Canonical SMILES: Nc1nc(cc(n1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C12H21N3/c1-11(2,3)8-7-9(12(4,5)6)15-10(13)14-8/h7H,1-6H3,(H2,13,14,15)
• InChIKey: WDGJQAKMBHPTAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-di-tert-butylpyrimidin-2-amine
• IUPAC Traditional name: 4,6-di-tert-butylpyrimidin-2-amine
• Synonyms: 4,6-di-tert-butylpyrimidin-2-amine

Database IDs

• MDL Number: MFCD14588414
• PubChem SID: 164294707
• PubChem CID: 12709882

CALCULATED PROPERTIES

• Acid pKa: 16.860582
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7113588
• LogD (pH = 7.4): 3.7607405
• Log P: 3.7614088
• Molar Refractivity: 63.9565 cm^3
• Polarizability: 24.254784 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.328

Product Information

• Purity: 95%