2-tert-butylpyrimidin-5-amine

• ChemBase ID: 264028
• Molecular Formular: C8H13N3
• Molecular Mass: 151.20892
• Monoisotopic Mass: 151.11094743
• SMILES: c1(ncc(cn1)N)C(C)(C)C
• Canonical SMILES: CC(c1ncc(cn1)N)(C)C
• InChI: InChI=1S/C8H13N3/c1-8(2,3)7-10-4-6(9)5-11-7/h4-5H,9H2,1-3H3
• InChIKey: FTIPLKFFZLCAFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butylpyrimidin-5-amine
• IUPAC Traditional name: 2-tert-butylpyrimidin-5-amine
• Synonyms: 2-tert-butylpyrimidin-5-amine

Database IDs

• CAS Number: 59950-55-9
• MDL Number: MFCD09753484
• PubChem SID: 164319938
• PubChem CID: 43142225

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5493007
• LogD (pH = 7.4): 1.5495522
• Log P: 1.5495554
• Molar Refractivity: 45.7495 cm^3
• Polarizability: 16.96509 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.502

Product Information

• Purity: 95%; 98%