2,6-Dioxo-5-(piperidin-1-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid , CAS No.4116-21-6

CAS: 4116-21-6 Cat. No.: D1040250 Molecular Weight: 253.250

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CCN(CC1)CC2=C(NC(=O)NC2=O)C(=O)O
• IUPAC Name: 2,4-dioxo-5-(piperidin-1-ylmethyl)-1H-pyrimidine-6-carboxylic acid
• InChIKey: PRONCFJXFOAGHB-UHFFFAOYSA-N
• INCHI: 1S/C11H15N3O4/c15-9-7(6-14-4-2-1-3-5-14)8(10(16)17)12-11(18)13-9/h1-6H2,(H,16,17)(H2,12,13,15,18)
• Molecular Weight: 253.250

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: Hydropyrimidine carboxylic acids and derivatives Aralkylamines Pyrimidones Piperidines Vinylogous amides Heteroaromatic compounds Lactams Ureas Amino acids Trialkylamines Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hydropyrimidine carboxylic acid derivative - Pyrimidine-6-carboxylic acid - Pyrimidone - Aralkylamine - Hydropyrimidine - Piperidine - Heteroaromatic compound - Vinylogous amide - Amino acid - Urea - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Lactam - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Organonitrogen compound - Organooxygen compound - Amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - 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: 253.250 g/mol
• XLogP3: -2.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 253.106 Da
• Monoisotopic Mass: 253.106 Da
• Topological Polar Surface Area: 98.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 424.000
• 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