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

• ChemBase ID: 71938
• Molecular Formular: C6H7ClFN3
• Molecular Mass: 175.5912832
• Monoisotopic Mass: 175.03125314
• SMILES: c1nc(nc(c1F)N(C)C)Cl
• Canonical SMILES: Clc1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C6H7ClFN3/c1-11(2)5-4(8)3-9-6(7)10-5/h3H,1-2H3
• InChIKey: KFHFDFGUSBMVOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-fluoro-N,N-dimethylpyrimidin-4-amine
• IUPAC Traditional name: 2-chloro-5-fluoro-N,N-dimethylpyrimidin-4-amine
• Synonyms: 2-Chloro-5-fluoro-N,N-dimethylpyrimidin-4-amine; 2-Chloro-4-(dimethylamino)-5-fluoropyrimidine; 2-chloro-5-fluoro-N,N-dimethyl-4-pyrimidinamine

Database IDs

• CAS Number: 355829-23-1
• MDL Number: MFCD01346702
• PubChem SID: 162037242
• PubChem CID: 1928095

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8034774
• LogD (pH = 7.4): 1.803489
• Log P: 1.8034891
• Molar Refractivity: 43.1794 cm^3
• Polarizability: 15.17406 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

Product Information

• Purity: 98%