1,3-dimethyl-2,4-dioxo-7-propyl-2,3,4,7-tetrahydro-1H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid , CAS No.1018256-11-5

CAS: 1018256-11-5 Cat. No.: D1301025 Molecular Weight: 265.27 EC Number: 680-974-7 PubChem CID: 28468143

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCN1C(=CC2=C1N(C(=O)N(C2=O)C)C)C(=O)O
• IUPAC Name: 1,3-dimethyl-2,4-dioxo-7-propylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
• InChIKey: FERLIHFSJYFMMP-UHFFFAOYSA-N
• INCHI: 1S/C12H15N3O4/c1-4-5-15-8(11(17)18)6-7-9(15)13(2)12(19)14(3)10(7)16/h6H,4-5H2,1-3H3,(H,17,18)
• Isomeric SMILES: CCCN1C(=CC2=C1N(C(=O)N(C2=O)C)C)C(=O)O
• PubChem CID: 28468143
• Molecular Weight: 265.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolopyrimidines
      • Subclass Pyrrolo[2,3-d]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolopyrimidines
• Subclass: Pyrrolo[2,3-d]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolo[2,3-d]pyrimidines
• Alternative Parents: Pyrrole 2-carboxylic acids Pyrimidones Substituted pyrroles Vinylogous amides Heteroaromatic compounds Ureas Lactams Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolo[2,3-d]pyrimidine - Pyrrole-2-carboxylic acid - Pyrrole-2-carboxylic acid or derivatives - Pyrimidone - Pyrimidine - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Carboxylic acid derivative - Carboxylic acid - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolo[2,3-d]pyrimidines. These are aromatic heteropolycyclic compounds containing a pyrrolo[2,3-d]pyrimidine ring system, which is an pyrrolopyrimidine isomers having the 3 ring nitrogen atoms at the 1-, 5-, and 7-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: 265.260 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 265.106 Da
• Monoisotopic Mass: 265.106 Da
• Topological Polar Surface Area: 82.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 425.000
• 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