2-Chloro-5-fluoro-N-methylpyrimidin-4-amine - ≥97% , CAS No.67316-43-2

CAS: 67316-43-2 Cat. No.: C479346 Molecular Weight: 161.57 EC Number: 877-602-2

GRADE & PURITY ≥97%

Synonyms

SB55625 | MFCD01346699 | SCHEMBL4534881 | EN300-396769 | A1-00215 | 2-Chloro-5-fluoro-N-methyl-4-pyrimidinamine | DTXSID90408036 | GS-1930 | 2-Chloro-5-fluoro-N-methylpyrimidin-4-amine, AldrichCPR | 2-chloro-5-fluoro-N-methylpyrimidin-4-amine | FT-0762467

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

SB55625 | MFCD01346699 | SCHEMBL4534881 | EN300-396769 | A1-00215 | 2-Chloro-5-fluoro-N-methyl-4-pyrimidinamine | DTXSID90408036 | GS-1930 | 2-Chloro-5-fluoro-N-methylpyrimidin-4-amine, AldrichCPR | 2-chloro-5-fluoro-N-methylpyrimidin-4-amine | FT-0762467

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CNC1=NC(=NC=C1F)Cl
• IUPAC Name: 2-chloro-5-fluoro-N-methylpyrimidin-4-amine
• InChIKey: VYADLELCFPIRRE-UHFFFAOYSA-N
• INCHI: 1S/C5H5ClFN3/c1-8-4-3(7)2-9-5(6)10-4/h2H,1H3,(H,8,9,10)
• Isomeric SMILES: CNC1=NC(=NC=C1F)Cl
• Molecular Weight: 161.57
• Reaxy-Rn: 909069
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=909069&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminopyrimidines and derivatives
• Alternative Parents: 2-halopyrimidines Imidolactams Aryl fluorides Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organofluorides Organochlorides Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyrimidine - 2-halopyrimidine - Halopyrimidine - Aryl chloride - Aryl fluoride - Imidolactam - Aryl halide - Heteroaromatic compound - Azacycle - Organohalogen compound - Organofluoride - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 161.560 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 161.016 Da
• Monoisotopic Mass: 161.016 Da
• Topological Polar Surface Area: 37.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 113.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1