5-bromo-2-chloro-N,N-dimethylpyrimidin-4-amine

• ChemBase ID: 64299
• Molecular Formular: C6H7BrClN3
• Molecular Mass: 236.49688
• Monoisotopic Mass: 234.95118692
• SMILES: n1c(c(cnc1Cl)Br)N(C)C
• Canonical SMILES: Clc1ncc(c(n1)N(C)C)Br
• InChI: InChI=1S/C6H7BrClN3/c1-11(2)5-4(7)3-9-6(8)10-5/h3H,1-2H3
• InChIKey: JAYGQJGPTKZUKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloro-N,N-dimethylpyrimidin-4-amine
• IUPAC Traditional name: 5-bromo-2-chloro-N,N-dimethylpyrimidin-4-amine
• Synonyms: 5-Bromo-2-chloro-4-(dimethylamino)pyrimidine

Database IDs

• CAS Number: 57054-86-1
• MDL Number: MFCD07781214
• PubChem SID: 162030038
• PubChem CID: 10799843

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4294624
• LogD (pH = 7.4): 2.4295387
• Log P: 2.42954
• Molar Refractivity: 50.5858 cm^3
• Polarizability: 18.382132 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 98%