methyl 5-amino-2-methylsulfanyl-pyrimidine-4-carboxylate - ≥97% , CAS No.1554422-53-5

CAS: 1554422-53-5 Cat. No.: M629678 Molecular Weight: 199.23 PubChem CID: 84721090

GRADE & PURITY ≥97%

Synonyms

1554422-53-5 | Methyl 5-amino-2-(methylthio)pyrimidine-4-carboxylate | methyl 5-amino-2-methylsulfanyl-pyrimidine-4-carboxylate | SCHEMBL21617345 | MFCD28542145 | PB40861 | D96605 | EN300-19541661 | Methyl5-amino-2-(methylthio)pyrimidine-4-carboxylate | M

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1554422-53-5 | Methyl 5-amino-2-(methylthio)pyrimidine-4-carboxylate | methyl 5-amino-2-methylsulfanyl-pyrimidine-4-carboxylate | SCHEMBL21617345 | MFCD28542145 | PB40861 | D96605 | EN300-19541661 | Methyl5-amino-2-(methylthio)pyrimidine-4-carboxylate | M

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=NC(=NC=C1N)SC
• IUPAC Name: methyl 5-amino-2-methylsulfanylpyrimidine-4-carboxylate
• InChIKey: PDPSYOVRZJKZIP-UHFFFAOYSA-N
• INCHI: 1S/C7H9N3O2S/c1-12-6(11)5-4(8)3-9-7(10-5)13-2/h3H,8H2,1-2H3
• Isomeric SMILES: COC(=O)C1=NC(=NC=C1N)SC
• PubChem CID: 84721090
• Molecular Weight: 199.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Pyrimidinecarboxylic acids and derivatives
          • Level6 Pyrimidinecarboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Pyrimidinecarboxylic acids and derivatives
• Direct Parent: Pyrimidinecarboxylic acids
• Alternative Parents: Fatty acid esters Alkylarylthioethers Vinylogous amides Secondary ketimines Methyl esters Heteroaromatic compounds Amino acids and derivatives Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine-6-carboxylic acid - Aryl thioether - Alkylarylthioether - Fatty acid ester - Fatty acyl - Heteroaromatic compound - Vinylogous amide - Methyl ester - Secondary ketimine - Carboxylic acid ester - Amino acid or derivatives - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Sulfenyl compound - Thioether - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidinecarboxylic acids. These are pyrimidines with a structure containing a carboxyl group attached to the pyrimidine ring.
• 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: 199.230 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 199.042 Da
• Monoisotopic Mass: 199.042 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 191.000
• 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