5-[(4-morpholino-3-nitrophenyl)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione , CAS No.330566-37-5

CAS: 330566-37-5 Cat. No.: M1271833 Molecular Weight: 346.3 PubChem CID: 2841356

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1COCCN1C2=C(C=C(C=C2)C=C3C(=O)NC(=O)NC3=O)[N+](=O)[O-]
• IUPAC Name: 5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
• InChIKey: RBOBRXMRTBQGHS-UHFFFAOYSA-N
• INCHI: 1S/C15H14N4O6/c20-13-10(14(21)17-15(22)16-13)7-9-1-2-11(12(8-9)19(23)24)18-3-5-25-6-4-18/h1-2,7-8H,3-6H2,(H2,16,17,20,21,22)
• Isomeric SMILES: C1COCCN1C2=C(C=C(C=C2)C=C3C(=O)NC(=O)NC3=O)[N+](=O)[O-]
• PubChem CID: 2841356
• Molecular Weight: 346.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Nitrobenzenes Barbituric acid derivatives Aniline and substituted anilines Nitroaromatic compounds Dialkylarylamines N-acyl ureas Diazinanes Dicarboximides Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Azacyclic compounds Dialkyl ethers Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic zwitterions Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Barbiturate - Nitrobenzene - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - N-acyl urea - Pyrimidone - Ureide - Monocyclic benzene moiety - 1,3-diazinane - Benzenoid - Pyrimidine - Dicarboximide - Organic nitro compound - C-nitro compound - Carbonic acid derivative - Urea - Tertiary amine - Amino acid or derivatives - Azacycle - Oxacycle - Organic 1,3-dipolar compound - Carboxylic acid derivative - Dialkyl ether - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Ether - Organic oxoazanium - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organic zwitterion - Organic oxygen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
• 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: 346.290 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 346.091 Da
• Monoisotopic Mass: 346.091 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 600.000
• 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