2-(Pyrimidin-2-yl)pyrimidine-5-carboxylic acid - ≥98% , CAS No.933191-25-4

CAS: 933191-25-4 Cat. No.: P692853 Molecular Weight: 202.17 EC Number: 848-970-1 PubChem CID: 53396479

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CN=C(N=C1)C2=NC=C(C=N2)C(=O)O
• IUPAC Name: 2-pyrimidin-2-ylpyrimidine-5-carboxylic acid
• InChIKey: WULZRCCJSITGMR-UHFFFAOYSA-N
• INCHI: 1S/C9H6N4O2/c14-9(15)6-4-12-8(13-5-6)7-10-2-1-3-11-7/h1-5H,(H,14,15)
• Isomeric SMILES: C1=CN=C(N=C1)C2=NC=C(C=N2)C(=O)O
• PubChem CID: 53396479
• Molecular Weight: 202.17

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: Bipyrimidines and oligopyrimidines
• Alternative Parents: Pyrimidinecarboxylic acids Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Bipyrimidine - Pyrimidine-5-carboxylic acid or derivatives - Pyrimidine-5-carboxylic acid - Heteroaromatic compound - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bipyrimidines and oligopyrimidines. These are organic compounds containing two or more pyrimidine rings directly linked to each other. 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

• Melt Point(°C): 300-301°
• Molecular Weight: 202.170 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 202.049 Da
• Monoisotopic Mass: 202.049 Da
• Topological Polar Surface Area: 88.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 222.000
• 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