5-bromo-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 64201
• Molecular Formular: C7H10BrN3
• Molecular Mass: 216.0784
• Monoisotopic Mass: 215.00580934
• SMILES: c1(ncc(cn1)Br)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)Br)C
• InChI: InChI=1S/C7H10BrN3/c1-5(2)11-7-9-3-6(8)4-10-7/h3-5H,1-2H3,(H,9,10,11)
• InChIKey: ZJQAKBVJJMKLEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 5-bromo-N-isopropylpyrimidin-2-amine
• Synonyms: 5-Bromo-2-(isopropylamino)pyrimidine

Database IDs

• CAS Number: 77476-95-0
• MDL Number: MFCD00483159
• PubChem SID: 162029940
• PubChem CID: 16427110

CALCULATED PROPERTIES

• Acid pKa: 15.407634
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7431403
• LogD (pH = 7.4): 1.7434314
• Log P: 1.7434353
• Molar Refractivity: 49.6523 cm^3
• Polarizability: 18.079294 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%