2-tert-butylpyrimidin-4-amine

• ChemBase ID: 247507
• Molecular Formular: C8H13N3
• Molecular Mass: 151.20892
• Monoisotopic Mass: 151.11094743
• SMILES: n1c(nccc1N)C(C)(C)C
• Canonical SMILES: CC(c1nccc(n1)N)(C)C
• InChI: InChI=1S/C8H13N3/c1-8(2,3)7-10-5-4-6(9)11-7/h4-5H,1-3H3,(H2,9,10,11)
• InChIKey: RRFVDJXZQAAJFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01646228
• PubChem SID: 164303417
• PubChem CID: 13925298

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5544187
• LogD (pH = 7.4): 2.158196
• Log P: 2.1759305
• Molar Refractivity: 46.063 cm^3
• Polarizability: 16.960146 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 1.502

Product Information

• Purity: 95%