1,3-dioxo-1H,2H,3H,5H,6H,7H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile - ≥95% , CAS No.790271-42-0

CAS: 790271-42-0 Cat. No.: D1291407 Molecular Weight: 177.16 PubChem CID: 2512854

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC2=C(C(=O)NC(=O)N2C1)C#N
• IUPAC Name: 1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
• InChIKey: WPASZLKOOSXEQD-UHFFFAOYSA-N
• INCHI: 1S/C8H7N3O2/c9-4-5-6-2-1-3-11(6)8(13)10-7(5)12/h1-3H2,(H,10,12,13)
• Isomeric SMILES: C1CC2=C(C(=O)NC(=O)N2C1)C#N
• PubChem CID: 2512854
• Molecular Weight: 177.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolopyrimidines
• Alternative Parents: Pyrimidones Vinylogous amides Heteroaromatic compounds Ureas Lactams Nitriles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolopyrimidine - Pyrimidone - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Carbonitrile - Nitrile - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolopyrimidines. These are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. 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: 177.160 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 177.054 Da
• Monoisotopic Mass: 177.054 Da
• Topological Polar Surface Area: 73.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 374.000
• 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