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Showing NP-Card for 3-(2-imino-1,3-dihydroimidazol-4-yl)prop-2-en-1-amine (NP0220231)

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Record Information
Version2.0
Created at2022-09-05 21:29:02 UTC
Updated at2022-09-05 21:29:02 UTC
NP-MRD IDNP0220231
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-(2-imino-1,3-dihydroimidazol-4-yl)prop-2-en-1-amine
Description3-(2-Imino-2,3-dihydro-1H-imidazol-4-yl)prop-2-en-1-amine belongs to the class of organic compounds known as imidazoles. Imidazoles are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms. 3-(2-imino-1,3-dihydroimidazol-4-yl)prop-2-en-1-amine is found in Agelas oroides. 3-(2-Imino-2,3-dihydro-1H-imidazol-4-yl)prop-2-en-1-amine is a very strong basic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0220231 (3-(2-imino-1,3-dihydroimidazol-4-yl)prop-2-en-1-amine)


  Mrv1533004181502412D          

 10 10  0  0  0  0            999 V2000
    1.9967    3.5893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
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3D MOL for NP0220231 (3-(2-imino-1,3-dihydroimidazol-4-yl)prop-2-en-1-amine)

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3D SDF for NP0220231 (3-(2-imino-1,3-dihydroimidazol-4-yl)prop-2-en-1-amine)

  Mrv1533004181502412D          

 10 10  0  0  0  0            999 V2000
    1.9967    3.5893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0220231

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCC=CC1=CN=C(N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N4/c7-3-1-2-5-4-9-6(8)10-5/h1-2,4H,3,7H2,(H3,8,9,10)

> <INCHI_KEY>
YFJXNGUQXKFQAO-UHFFFAOYSA-N

> <FORMULA>
C6H10N4

> <MOLECULAR_WEIGHT>
138.174

> <EXACT_MASS>
138.090546338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.001119349944043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(3-aminoprop-1-en-1-yl)-1H-imidazol-2-amine

> <ALOGPS_LOGP>
-0.54

> <JCHEM_LOGP>
-0.6342149230000002

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.950039774922544

> <JCHEM_PKA_STRONGEST_BASIC>
9.616528147670405

> <JCHEM_POLAR_SURFACE_AREA>
80.72

> <JCHEM_REFRACTIVITY>
41.855999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(3-aminoprop-1-en-1-yl)-3H-imidazol-2-amine

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0220231 (3-(2-imino-1,3-dihydroimidazol-4-yl)prop-2-en-1-amine)
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PDB for NP0220231 (3-(2-imino-1,3-dihydroimidazol-4-yl)prop-2-en-1-amine)
HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  N   UNK     0       3.727   6.700   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.615  -1.536   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    5                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0220231 (3-(2-imino-1,3-dihydroimidazol-4-yl)prop-2-en-1-amine)
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SMILES for NP0220231 (3-(2-imino-1,3-dihydroimidazol-4-yl)prop-2-en-1-amine)
NCC=CC1=CN=C(N)N1
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INCHI for NP0220231 (3-(2-imino-1,3-dihydroimidazol-4-yl)prop-2-en-1-amine)
InChI=1S/C6H10N4/c7-3-1-2-5-4-9-6(8)10-5/h1-2,4H,3,7H2,(H3,8,9,10)
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H10N4
Average Mass138.1740 Da
Monoisotopic Mass138.09055 Da
IUPAC Name5-(3-aminoprop-1-en-1-yl)-1H-imidazol-2-amine
Traditional Name4-(3-aminoprop-1-en-1-yl)-3H-imidazol-2-amine
CAS Registry NumberNot Available
SMILES
NCC=CC1=CN=C(N)N1
InChI Identifier
InChI=1S/C6H10N4/c7-3-1-2-5-4-9-6(8)10-5/h1-2,4H,3,7H2,(H3,8,9,10)
InChI KeyYFJXNGUQXKFQAO-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Agelas oroidesLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as imidazoles. Imidazoles are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassAzoles  
Sub ClassImidazoles  
Direct ParentImidazoles  
Alternative Parents
Substituents
  • Heteroaromatic compound
    • 

  • Imidazole
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary amine
    • 

  • Organonitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Amine
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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
logP-0.54ALOGPS
logP-0.63ChemAxon
logS-0.63ALOGPS
pKa (Strongest Acidic)12.95ChemAxon
pKa (Strongest Basic)9.62ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area80.72 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.86 m³·mol⁻¹ChemAxon
Polarizability15 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 IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54505519  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]