[2-(Pyrimidin-2-ylamino)-1,3-thiazol-4-yl]acetic acid - ≥95% , CAS No.1219828-13-3

CAS: 1219828-13-3 Cat. No.: P967157 PubChem CID: 49657920

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CN=C(N=C1)NC2=NC(=CS2)CC(=O)O
• IUPAC Name: 2-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]acetic acid
• InChIKey: UFBPFVSHWCAGIQ-UHFFFAOYSA-N
• INCHI: 1S/C9H8N4O2S/c14-7(15)4-6-5-16-9(12-6)13-8-10-2-1-3-11-8/h1-3,5H,4H2,(H,14,15)(H,10,11,12,13)
• Isomeric SMILES: C1=CN=C(N=C1)NC2=NC(=CS2)CC(=O)O
• PubChem CID: 49657920

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: Aminopyrimidines and derivatives
• Alternative Parents: 2,4-disubstituted thiazoles 2-amino-1,3-thiazoles Heteroaromatic compounds Amino acids Secondary amines Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4-disubstituted 1,3-thiazole - Aminopyrimidine - 1,3-thiazol-2-amine - Azole - Thiazole - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Azacycle - Secondary amine - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Amine - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. 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

• Molecular Weight: 236.250 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 236.037 Da
• Monoisotopic Mass: 236.037 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 248.000
• 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