N4-(1,1-dioxo-3-thiolanyl)-5-nitropyrimidine-4,6-diamine , CAS No.304692-62-4

CAS: 304692-62-4 Cat. No.: N1014310 Molecular Weight: 273.270

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CS(=O)(=O)CC1NC2=NC=NC(=C2[N+](=O)[O-])N
• IUPAC Name: 4-N-(1,1-dioxothiolan-3-yl)-5-nitropyrimidine-4,6-diamine
• InChIKey: UTLVLTDCBRBJEC-UHFFFAOYSA-N
• INCHI: 1S/C8H11N5O4S/c9-7-6(13(14)15)8(11-4-10-7)12-5-1-2-18(16,17)3-5/h4-5H,1-3H2,(H3,9,10,11,12)
• Molecular Weight: 273.270

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Class Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds
        • Level5 C-nitro compounds
          • Level6 Nitroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• Class: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: C-nitro compounds
• Direct Parent: Nitroaromatic compounds
• Alternative Parents: Secondary alkylarylamines Aminopyrimidines and derivatives Imidolactams Thiolanes Sulfones Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Primary amines Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - Aminopyrimidine - Secondary aliphatic/aromatic amine - Pyrimidine - Imidolactam - Heteroaromatic compound - Sulfone - Thiolane - Organic oxoazanium - Secondary amine - Azacycle - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Amine - Organic zwitterion - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Primary amine - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group.
• 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: 273.270 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 273.053 Da
• Monoisotopic Mass: 273.053 Da
• Topological Polar Surface Area: 152.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 416.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1