Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120408
Identification
Name: N-ethylammelide
Description:Not Available
Structure
Thumb
Synonyms:
  • 2,4-Dihydroxy-6-(N'-ethyl)amino-1,3,5-triazine
  • 2,4-Dihydroxy-6-(N'-ethyl)amino-1,3,5-triazine
  • N-ethylammelide
Chemical Formula: C5H8N4O2
Average Molecular Weight: 156.144
Monoisotopic Molecular Weight: 156.06473
InChI Key: ILHRXTGGTUPFJR-UHFFFAOYSA-N
InChI:InChI=1S/C5H8N4O2/c1-2-6-3-7-4(10)9-5(11)8-3/h2H2,1H3,(H3,6,7,8,9,10,11)
CAS number: Not Available
IUPAC Name:6-(ethylamino)-1,3,5-triazine-2,4-diol
Traditional IUPAC Name: Not Available
SMILES:CCNC1(N=C(N=C(N=1)O)O)
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as 1,3,5-triazines. These are compounds containing a triazine ring, which is a heterocyclic ring, similar to the six-member benzene ring but with three carbons replaced by nitrogen atoms, at ring positions 1, 3, and 5.
Kingdom Organic compounds
Super ClassOrganoheterocyclic compounds
Class Triazines
Sub Class1,3,5-triazines
Direct Parent 1,3,5-triazines
Alternative Parents
Substituents
  • 1,3,5-triazine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular Framework Aromatic heteromonocyclic compounds
External Descriptors
  • dihydroxy-1,3,5-triazine, monoamino-1,3,5-triazine (CHEBI:27900)
  • a small molecule (CPD-807)
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight156.145 g/molPubChem
XLogP3-AA-0.7 PubChem
Hydrogen Bond Donor Count3 PubChem
Hydrogen Bond Acceptor Count2 PubChem
Rotatable Bond Count2 PubChem
Exact Mass156.065 g/molPubChem
Monoisotopic Mass156.065 g/molPubChem
Topological Polar Surface Area82.6 A^2PubChem
Heavy Atom Count11 PubChem
Formal Charge0 PubChem
Complexity223 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count0 PubChem
Undefined Atom Stereocenter Count0 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
NIST Number187473 PubChem
Total Peaks121 PubChem
m/z Top Peak156 PubChem
m/z 2nd Highest128 PubChem
m/z 3rd Highest44 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
Spectra
Spectra: Not Available
References
References:
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
CHEMSPIDER16561
PUBCHEM17514
CHEBI27900
LIGAND-CPDC06558