1-(5-tert-butylpyrimidin-2-yl)ethan-1-amine

• ChemBase ID: 802002
• Molecular Formular: C10H17N3
• Molecular Mass: 179.26208
• Monoisotopic Mass: 179.14224756
• SMILES: C(C)(N)c1ncc(cn1)C(C)(C)C
• Canonical SMILES: CC(c1ncc(cn1)C(C)(C)C)N
• InChI: InChI=1S/C10H17N3/c1-7(11)9-12-5-8(6-13-9)10(2,3)4/h5-7H,11H2,1-4H3
• InChIKey: AFANMKSKOCEYDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-tert-butylpyrimidin-2-yl)ethan-1-amine
• IUPAC Traditional name: 1-(5-tert-butylpyrimidin-2-yl)ethanamine
• Synonyms: 1-(5-TERT-BUTYLPYRIMIDIN-2-YL)ETHAN-1-AMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6548712
• LogD (pH = 7.4): 1.0727884
• Log P: 1.7588857
• Molar Refractivity: 53.8662 cm^3
• Polarizability: 21.038961 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%