2,5-Dichloro-N-[2-(isopropylsulfonyl)phenyl]pyrimidin-4-amine - ≥97%(HPLC)(N) , CAS No.761440-16-8

CAS: 761440-16-8 Cat. No.: D155150 Molecular Weight: 346.23 EC Number: 808-263-0

GRADE & PURITY ≥97%(HPLC)(N)

Synonyms

BCP00172 | 2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine | (2,5-Dichloropyrimidin-4-yl)[2-[(propan-2-yl)sulfonyl]phenyl]amine | SCHEMBL375643 | GS-0935 | 2,5-dichloro-n-(2-((1-methylethyl)sulfonyl)phenyl)-4-pyrimidinamine | MFCD12827956 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

BCP00172 | 2, 5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine | (2, 5-Dichloropyrimidin-4-yl)[2-[(propan-2-yl)sulfonyl]phenyl]amine | SCHEMBL375643 | GS-0935 | 2, 5-dichloro-n-(2-((1-methylethyl)sulfonyl)phenyl)-4-pyrimidinamine | MFCD12827956 |

Specifications & Purity

≥97%(HPLC)(N)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(HPLC)(N)

Names and Identifiers

• Pubchem Sid: 488202017
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202017
• Canonical Smiles: CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)Cl
• IUPAC Name: 2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine
• InChIKey: WWVLDJAVSQZSKO-UHFFFAOYSA-N
• INCHI: 1S/C13H13Cl2N3O2S/c1-8(2)21(19,20)11-6-4-3-5-10(11)17-12-9(14)7-16-13(15)18-12/h3-8H,1-2H3,(H,16,17,18)
• Isomeric SMILES: CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)Cl
• Molecular Weight: 346.23
• Reaxy-Rn: 12052746
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12052746&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonyl compounds

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonyl compounds
• Alternative Parents: Aniline and substituted anilines Aminopyrimidines and derivatives 2-halopyrimidines Imidolactams Aryl chlorides Sulfones Heteroaromatic compounds Secondary amines Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonyl group - Aniline or substituted anilines - Aminopyrimidine - 2-halopyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Pyrimidine - Imidolactam - Heteroaromatic compound - Sulfone - Sulfonyl - Secondary amine - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Amine - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.
• 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

• Melt Point(°C): 151 °C
• Molecular Weight: 346.200 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 345.011 Da
• Monoisotopic Mass: 345.011 Da
• Topological Polar Surface Area: 80.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 441.000
• 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