Pelrinone - ≥95% , CAS No.94386-65-9

CAS: 94386-65-9 Cat. No.: P1040155 Formula: C₁₂H₁₁N₅O Molecular Weight: 241.25 PubChem CID: 135413516

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

Canonical Smiles

CC1=NC(=C(C(=O)N1)C#N)NCC2=CN=CC=C2

IUPAC Name

2-methyl-6-oxo-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile

InChIKey

NZXHFDXOCVIYLO-UHFFFAOYSA-N

INCHI

1S/C12H11N5O/c1-8-16-11(10(5-13)12(18)17-8)15-7-9-3-2-4-14-6-9/h2-4,6H,7H2,1H3,(H2,15,16,17,18)

Isomeric SMILES

CC1=NC(=C(C(=O)N1)C#N)NCC2=CN=CC=C2

Alternate CAS

94386-65-9

PubChem CID

135413516

MeSH Entry Terms

AY 26768;AY-26,768;AY-26768;pelrinone

Molecular Weight

241.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidones
• Alternative Parents: Secondary alkylarylamines Aminopyrimidines and derivatives Pyridines and derivatives Hydropyrimidines Vinylogous amides Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyrimidine - Pyrimidone - Secondary aliphatic/aromatic amine - Hydropyrimidine - Pyridine - Heteroaromatic compound - Vinylogous amide - Carbonitrile - Nitrile - Secondary amine - Azacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. 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: 241.250 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 241.096 Da
• Monoisotopic Mass: 241.096 Da
• Topological Polar Surface Area: 90.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 456.000
• 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