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Showing NP-Card for n-(4-chloro-6-imino-1,3-dihydro-1,3,5-triazin-2-ylidene)ethanamine (NP0188393)

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Record Information
Version2.0
Created at2022-09-04 04:43:16 UTC
Updated at2022-09-04 04:43:16 UTC
NP-MRD IDNP0188393
Secondary Accession NumbersNone
Natural Product Identification
Common Namen-(4-chloro-6-imino-1,3-dihydro-1,3,5-triazin-2-ylidene)ethanamine
Description n-(4-chloro-6-imino-1,3-dihydro-1,3,5-triazin-2-ylidene)ethanamine is found in Apis cerana and Aspergillus fumigatus.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0188393 (n-(4-chloro-6-imino-1,3-dihydro-1,3,5-triazin-2-ylidene)ethanamine)


  Mrv0541 04251300582D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 11  1  0  0  0  0
M  END
Download

3D MOL for NP0188393 (n-(4-chloro-6-imino-1,3-dihydro-1,3,5-triazin-2-ylidene)ethanamine)

     RDKit          3D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.6319    0.5058    0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3912   -0.1771   -0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1211   -0.8682   -0.5859 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0860   -0.2211   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039   -0.9577   -0.1815 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094   -0.4549    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339   -1.3254    0.1891 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196    0.8681    0.2816 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4182    1.6348    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650    3.3792    0.4245 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2064    1.1077   -0.1020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2694   -0.1439    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881    0.7870    0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380    1.4384    0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2257   -0.8834   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3096    0.5612   -1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558   -1.9001   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5104   -1.0030    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780   -2.3475    0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  7 18  1  0
  7 19  1  0
M  END
Download

3D SDF for NP0188393 (n-(4-chloro-6-imino-1,3-dihydro-1,3,5-triazin-2-ylidene)ethanamine)


  Mrv0541 04251300582D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0188393

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCNC1=NC(N)=NC(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)

> <INCHI_KEY>
IVENSCMCQBJAKW-UHFFFAOYSA-N

> <FORMULA>
C5H8ClN5

> <MOLECULAR_WEIGHT>
173.604

> <EXACT_MASS>
173.046822988

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.44889180513271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-chloro-N2-ethyl-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
1.1225145343333331

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.379699764965082

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.942424727717228

> <JCHEM_PKA_STRONGEST_BASIC>
3.409007147165858

> <JCHEM_POLAR_SURFACE_AREA>
76.72

> <JCHEM_REFRACTIVITY>
47.555

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deisopropylatrazine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0188393 (n-(4-chloro-6-imino-1,3-dihydro-1,3,5-triazin-2-ylidene)ethanamine)

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PDB for NP0188393 (n-(4-chloro-6-imino-1,3-dihydro-1,3,5-triazin-2-ylidene)ethanamine)
HEADER    PROTEIN                                 25-APR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-13         0                                  
HETATM    1 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    2                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0188393 (n-(4-chloro-6-imino-1,3-dihydro-1,3,5-triazin-2-ylidene)ethanamine)
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SMILES for NP0188393 (n-(4-chloro-6-imino-1,3-dihydro-1,3,5-triazin-2-ylidene)ethanamine)
CCNC1=NC(N)=NC(Cl)=N1
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INCHI for NP0188393 (n-(4-chloro-6-imino-1,3-dihydro-1,3,5-triazin-2-ylidene)ethanamine)
InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
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View in JSmol
Synonyms
ValueSource
2-Amino-4-chloro-6-(ethylamino)-S-triazineChEBI
2-Amino-4-chloro-6-ethylamino-S-triazineChEBI
2-Chloro-4-amino-6-ethylamino-S-triazineChEBI
Amino-2-chloro-6-ethylamino-S-triazineChEBI
2-chloro-4-(ethylamino)-6-amino-S-TriazineMeSH
2-CEATMeSH
Chemical FormulaC5H8ClN5
Average Mass173.6040 Da
Monoisotopic Mass173.04682 Da
IUPAC Name6-chloro-N2-ethyl-1,3,5-triazine-2,4-diamine
Traditional Namedeisopropylatrazine
CAS Registry NumberNot Available
SMILES
CCNC1=NC(N)=NC(Cl)=N1
InChI Identifier
InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
InChI KeyIVENSCMCQBJAKW-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Apis ceranaLOTUS Database
Aspergillus fumigatusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,3,5-triazine-2,4-diamines. These are aromatic compounds containing a 1,3,5-triazine ring which is 2,4-disusbtituted wit amine groups.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassTriazines  
Sub ClassAminotriazines  
Direct Parent1,3,5-triazine-2,4-diamines  
Alternative Parents
Substituents
  • 2,4-diamine-s-triazine
    • 

  • Chloro-s-triazine
    • 

  • Halo-s-triazine
    • 

  • Secondary aliphatic/aromatic amine
    • 

  • N-aliphatic s-triazine
    • 

  • Aryl chloride
    • 

  • Aryl halide
    • 

  • 1,3,5-triazine
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • Secondary amine
    • 

  • Amine
    • 

  • Hydrocarbon derivative
    • 

  • Primary amine
    • 

  • Organonitrogen compound
    • 

  • Organochloride
    • 

  • Organohalogen compound
    • 

  • Organopnictogen compound
    • 

  • Organic nitrogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.18ALOGPS
logP1.12ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)14.94ChemAxon
pKa (Strongest Basic)3.41ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area76.72 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity47.56 m³·mol⁻¹ChemAxon
Polarizability16.45 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC06556  
BioCyc IDCPD-805  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13878  
PDB IDNot Available
ChEBI ID27399  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]