1,3-dimethyl-5-{[(2-piperazin-1-ylethyl)amino]methylene}pyrimidine-2,4,6(1H,3H,5H)-trione , CAS No.299935-15-2

CAS: 299935-15-2 Cat. No.: D1009844 PubChem CID: 1882809

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1C(=C(C(=O)N(C1=O)C)C=NCCN2CCNCC2)O
• IUPAC Name: 6-hydroxy-1,3-dimethyl-5-(2-piperazin-1-ylethyliminomethyl)pyrimidine-2,4-dione
• InChIKey: CTTMIMBWKZEEBY-UHFFFAOYSA-N
• INCHI: 1S/C13H21N5O3/c1-16-11(19)10(12(20)17(2)13(16)21)9-15-5-8-18-6-3-14-4-7-18/h9,14,19H,3-8H2,1-2H3
• Isomeric SMILES: CN1C(=C(C(=O)N(C1=O)C)C=NCCN2CCNCC2)O
• PubChem CID: 1882809

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: Hydroxypyrimidines
• Alternative Parents: Pyrimidones N-alkylpiperazines N-acyl ureas Hydropyrimidines Vinylogous amides Vinylogous acids Heteroaromatic compounds Dicarboximides Trialkylamines Lactams Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Dialkylamines Azacyclic compounds Aldimines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hydroxypyrimidine - N-alkylpiperazine - Ureide - Pyrimidone - N-acyl urea - Piperazine - 1,2,3,4-tetrahydropyrimidine - Hydropyrimidine - 1,4-diazinane - Heteroaromatic compound - Vinylogous amide - Vinylogous acid - Dicarboximide - Urea - Tertiary aliphatic amine - Tertiary amine - Carbonic acid derivative - Lactam - Amino acid or derivatives - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Secondary amine - Secondary aliphatic amine - Carboxylic acid derivative - Aldimine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Imine - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxypyrimidines. These are organic compounds containing a hydroxyl group attached to a pyrimidine ring. 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: 295.340 g/mol
• XLogP3: -1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 295.164 Da
• Monoisotopic Mass: 295.164 Da
• Topological Polar Surface Area: 88.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 482.000
• 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