2,4-Dimethylpyrimidine-5-carbohydrazide , CAS No.88317-45-7

CAS: 88317-45-7 Cat. No.: D1000423 PubChem CID: 13223437

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=NC(=NC=C1C(=O)NN)C
• IUPAC Name: 2,4-dimethylpyrimidine-5-carbohydrazide
• InChIKey: LTDPWGOVAVFNIU-UHFFFAOYSA-N
• INCHI: 1S/C7H10N4O/c1-4-6(7(12)11-8)3-9-5(2)10-4/h3H,8H2,1-2H3,(H,11,12)
• Isomeric SMILES: CC1=NC(=NC=C1C(=O)NN)C
• PubChem CID: 13223437

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: Pyrimidinecarboxylic acids and derivatives
• Alternative Parents: Heteroaromatic compounds Carboxylic acid hydrazides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine-5-carboxylic acid or derivatives - Heteroaromatic compound - Carboxylic acid hydrazide - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidinecarboxylic acids and derivatives. These are compounds containing a pyrimidine ring which bears a carboxylic acid group (or a derivative thereof).
• 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: 166.180 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 166.085 Da
• Monoisotopic Mass: 166.085 Da
• Topological Polar Surface Area: 80.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 173.000
• 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