3-chloro-2,2-dimethyl-N-[2-(4-pyridinyl)-4-pyrimidinyl]propanamide - ≥90% , CAS No.478039-72-4

CAS: 478039-72-4 Cat. No.: C946346 Molecular Weight: 290.75 PubChem CID: 3622553

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CC(C)(CCl)C(=O)NC1=NC(=NC=C1)C2=CC=NC=C2
• IUPAC Name: 3-chloro-2,2-dimethyl-N-(2-pyridin-4-ylpyrimidin-4-yl)propanamide
• InChIKey: KMBVYCYKELCXRT-UHFFFAOYSA-N
• INCHI: 1S/C14H15ClN4O/c1-14(2,9-15)13(20)19-11-5-8-17-12(18-11)10-3-6-16-7-4-10/h3-8H,9H2,1-2H3,(H,17,18,19,20)
• Isomeric SMILES: CC(C)(CCl)C(=O)NC1=NC(=NC=C1)C2=CC=NC=C2
• PubChem CID: 3622553
• Molecular Weight: 290.75

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: Pyridinylpyrimidines
• Alternative Parents: N-arylamides Pyridines and derivatives Imidolactams Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinylpyrimidine - N-arylamide - Pyridine - Imidolactam - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl chloride - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinylpyrimidines. These are compounds containing a pyridinylpyrimidine skeleton, which consists of a pyridine linked (not fused) to a pyrimidine by a bond.
• 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: 290.750 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 290.093 Da
• Monoisotopic Mass: 290.093 Da
• Topological Polar Surface Area: 67.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 331.000
• 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