Ethyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate - ≥98% , CAS No.114040-29-8

CAS: 114040-29-8 Cat. No.: E189776 Molecular Weight: 220.23

GRADE & PURITY ≥98%

Synonyms

5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid ethyl ester | MFCD03659569 | [1,2,4]Triazolo[1,5-a]pyrimidine-2-carboxylic acid, 5,7-dimethyl-, ethyl ester | A894281 | DS-10780 | STL581173 | J-003049 | DTXSID60362777 | AKOS015908932 | ethy

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

5, 7-Dimethyl-[1, 2, 4]triazolo[1, 5-a]pyrimidine-2-carboxylic acid ethyl ester | MFCD03659569 | [1, 2, 4]Triazolo[1, 5-a]pyrimidine-2-carboxylic acid, 5, 7-dimethyl-, ethyl ester | A894281 | DS-10780 | STL581173 | J-003049 | DTXSID60362777 | AKOS015908932 | ethy

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=NN2C(=CC(=NC2=N1)C)C
• IUPAC Name: ethyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
• InChIKey: XAUUKECCWYKGRX-UHFFFAOYSA-N
• INCHI: 1S/C10H12N4O2/c1-4-16-9(15)8-12-10-11-6(2)5-7(3)14(10)13-8/h5H,4H2,1-3H3
• Isomeric SMILES: CCOC(=O)C1=NN2C(=CC(=NC2=N1)C)C
• Molecular Weight: 220.23
• Reaxy-Rn: 15226521
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15226521&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazolopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazolopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazolopyrimidines
• Alternative Parents: Pyrimidines and pyrimidine derivatives Triazoles Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triazolopyrimidine - Pyrimidine - Azole - Triazole - 1,2,4-triazole - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. 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: 220.230 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 220.096 Da
• Monoisotopic Mass: 220.096 Da
• Topological Polar Surface Area: 69.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 274.000
• 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