6-tert-butylpyrimidin-4-amine

• ChemBase ID: 89255
• Molecular Formular: C8H13N3
• Molecular Mass: 151.20892
• Monoisotopic Mass: 151.11094743
• SMILES: n1cnc(cc1C(C)(C)C)N
• Canonical SMILES: CC(c1ncnc(c1)N)(C)C
• InChI: InChI=1S/C8H13N3/c1-8(2,3)6-4-7(9)11-5-10-6/h4-5H,1-3H3,(H2,9,10,11)
• InChIKey: GVFMWHPJTZVYIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butylpyrimidin-4-amine
• IUPAC Traditional name: 6-tert-butylpyrimidin-4-amine
• Synonyms: 6-(tert-Butyl)pyrimidin-4-amine; 4-Amino-6-(tert-butyl)-1,3-diazine; 4-Amino-6-(tert-butyl)pyrimidine; 6-tert-Butyl-pyrimidin-4-ylamine

Database IDs

• CAS Number: 3435-27-6
• MDL Number: MFCD00234463
• PubChem SID: 162076137
• PubChem CID: 713744

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3491049
• LogD (pH = 7.4): 1.7379372
• Log P: 1.7461736
• Molar Refractivity: 46.0301 cm^3
• Polarizability: 16.958435 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-171°C
• Partition Coefficient: 0.76

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95+%