2-chloro-N-(2,4-dimethoxyphenyl)pyrimidin-4-amine - ≥95% , CAS No.837423-56-0

CAS: 837423-56-0 Cat. No.: C1312311 Molecular Weight: 265.69

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC(=C(C=C1)NC2=NC(=NC=C2)Cl)OC
• IUPAC Name: 2-chloro-N-(2,4-dimethoxyphenyl)pyrimidin-4-amine
• InChIKey: WIAYOVNMHFHMSM-UHFFFAOYSA-N
• INCHI: 1S/C12H12ClN3O2/c1-17-8-3-4-9(10(7-8)18-2)15-11-5-6-14-12(13)16-11/h3-7H,1-2H3,(H,14,15,16)
• Molecular Weight: 265.69

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Methoxyanilines Phenoxy compounds Anisoles Aminopyrimidines and derivatives Alkyl aryl ethers 2-halopyrimidines Imidolactams Aryl chlorides Heteroaromatic compounds Secondary amines Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: M-dimethoxybenzene - Dimethoxybenzene - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Aniline or substituted anilines - Alkyl aryl ether - Aminopyrimidine - 2-halopyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Pyrimidine - Imidolactam - Heteroaromatic compound - Azacycle - Ether - Secondary amine - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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: 265.690 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 265.062 Da
• Monoisotopic Mass: 265.062 Da
• Topological Polar Surface Area: 56.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 257.000
• 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