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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:47:40 UTC

Update Date

2021-09-26 22:56:04 UTC

HMDB ID

HMDB0246782

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-Dimethylamiloride

Description

5-Dimethylamiloride, also known as 5-DMA, belongs to the class of organic compounds known as pyrazinecarboxamides. Pyrazinecarboxamides are compounds containing a pyrazine ring which bears a carboxamide. Based on a literature review very few articles have been published on 5-Dimethylamiloride. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-dimethylamiloride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-Dimethylamiloride is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0246782
     RDKit          3D
5-Dimethylamiloride
 29 29  0  0  0  0  0  0  0  0999 V2000
   -4.2728    0.5112   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4099   -0.3365    0.4461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0619   -1.2364    1.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -0.1662    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5614    0.7515   -0.6357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541    0.9350   -0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246    1.8811   -1.7589 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477    0.1904   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676    0.4330   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670    1.2674   -1.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0285   -0.3106    0.4216 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875   -0.2455    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8057    0.5577   -0.9033 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594   -1.0308    0.9472 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -0.7083    0.8166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277   -0.9028    1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6474   -2.0979    2.1981 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2934    0.5637    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2605    0.0194   -1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8056    1.5041   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1841   -1.0961    1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267   -2.2846    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685   -1.0353    2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3058    2.8963   -1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123    1.6249   -2.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747    1.3340   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4941    0.3557   -1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268   -0.9852    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8782   -1.6050    0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 16  4  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  7 24  1  0
  7 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
M  END

  Mrv1652309112101472D          

 17 17  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246782

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C1=NC(N)=C(N=C1Cl)C(=O)N=C(N)N

> <INCHI_IDENTIFIER>
InChI=1S/C8H12ClN7O/c1-16(2)6-4(9)13-3(5(10)14-6)7(17)15-8(11)12/h1-2H3,(H2,10,14)(H4,11,12,15,17)

> <INCHI_KEY>
RXMUPNVSYKGKMY-UHFFFAOYSA-N

> <FORMULA>
C8H12ClN7O

> <MOLECULAR_WEIGHT>
257.68

> <EXACT_MASS>
257.0791857

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
24.5393378145991

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-amino-6-chloro-N-(diaminomethylidene)-5-(dimethylamino)pyrazine-2-carboxamide

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
0.046600695999999976

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.340137856651975

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.81699888650994

> <JCHEM_PKA_STRONGEST_BASIC>
2.059283375078707

> <JCHEM_POLAR_SURFACE_AREA>
136.51

> <JCHEM_REFRACTIVITY>
66.41659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-6-chloro-N-(diaminomethylidene)-5-(dimethylamino)pyrazine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246782
     RDKit          3D
5-Dimethylamiloride
 29 29  0  0  0  0  0  0  0  0999 V2000
   -4.2728    0.5112   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4099   -0.3365    0.4461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0619   -1.2364    1.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -0.1662    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5614    0.7515   -0.6357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541    0.9350   -0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246    1.8811   -1.7589 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477    0.1904   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676    0.4330   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670    1.2674   -1.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0285   -0.3106    0.4216 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875   -0.2455    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8057    0.5577   -0.9033 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594   -1.0308    0.9472 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -0.7083    0.8166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277   -0.9028    1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6474   -2.0979    2.1981 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2934    0.5637    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2605    0.0194   -1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8056    1.5041   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1841   -1.0961    1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267   -2.2846    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685   -1.0353    2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3058    2.8963   -1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123    1.6249   -2.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747    1.3340   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4941    0.3557   -1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268   -0.9852    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8782   -1.6050    0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 16  4  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  7 24  1  0
  7 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       4.001  -5.390   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   17                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9                                                            
CONECT   11    7   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    6                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0246782
HETATM    1  C1  UNL     1      -4.273   0.511  -0.399  1.00  0.00           C  
HETATM    2  N1  UNL     1      -3.410  -0.336   0.446  1.00  0.00           N  
HETATM    3  C2  UNL     1      -4.062  -1.236   1.342  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.020  -0.166   0.277  1.00  0.00           C  
HETATM    5  N2  UNL     1      -1.561   0.752  -0.636  1.00  0.00           N  
HETATM    6  C4  UNL     1      -0.254   0.935  -0.818  1.00  0.00           C  
HETATM    7  N3  UNL     1       0.225   1.881  -1.759  1.00  0.00           N  
HETATM    8  C5  UNL     1       0.648   0.190  -0.077  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.068   0.433  -0.318  1.00  0.00           C  
HETATM   10  O1  UNL     1       2.467   1.267  -1.148  1.00  0.00           O  
HETATM   11  N4  UNL     1       3.028  -0.311   0.422  1.00  0.00           N  
HETATM   12  C7  UNL     1       4.288  -0.246   0.143  1.00  0.00           C  
HETATM   13  N5  UNL     1       4.806   0.558  -0.903  1.00  0.00           N  
HETATM   14  N6  UNL     1       5.159  -1.031   0.947  1.00  0.00           N  
HETATM   15  N7  UNL     1       0.214  -0.708   0.817  1.00  0.00           N  
HETATM   16  C8  UNL     1      -1.128  -0.903   1.010  1.00  0.00           C  
HETATM   17 CL1  UNL     1      -1.647  -2.098   2.198  1.00  0.00          CL  
HETATM   18  H1  UNL     1      -5.293   0.564   0.020  1.00  0.00           H  
HETATM   19  H2  UNL     1      -4.261   0.019  -1.396  1.00  0.00           H  
HETATM   20  H3  UNL     1      -3.806   1.504  -0.401  1.00  0.00           H  
HETATM   21  H4  UNL     1      -5.184  -1.096   1.208  1.00  0.00           H  
HETATM   22  H5  UNL     1      -3.827  -2.285   1.037  1.00  0.00           H  
HETATM   23  H6  UNL     1      -3.868  -1.035   2.417  1.00  0.00           H  
HETATM   24  H7  UNL     1       0.306   2.896  -1.507  1.00  0.00           H  
HETATM   25  H8  UNL     1       0.512   1.625  -2.722  1.00  0.00           H  
HETATM   26  H9  UNL     1       5.475   1.334  -0.768  1.00  0.00           H  
HETATM   27  H10 UNL     1       4.494   0.356  -1.876  1.00  0.00           H  
HETATM   28  H11 UNL     1       5.027  -0.985   1.981  1.00  0.00           H  
HETATM   29  H12 UNL     1       5.878  -1.605   0.463  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    4
CONECT    3   21   22   23
CONECT    4    5    5   16
CONECT    5    6
CONECT    6    7    8    8
CONECT    7   24   25
CONECT    8    9   15
CONECT    9   10   10   11
CONECT   11   12   12
CONECT   12   13   14
CONECT   13   26   27
CONECT   14   28   29
CONECT   15   16   16
CONECT   16   17
END

HMDB0246782
     RDKit          3D
5-Dimethylamiloride
 29 29  0  0  0  0  0  0  0  0999 V2000
   -4.2728    0.5112   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4099   -0.3365    0.4461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0619   -1.2364    1.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -0.1662    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5614    0.7515   -0.6357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541    0.9350   -0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246    1.8811   -1.7589 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477    0.1904   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676    0.4330   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670    1.2674   -1.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0285   -0.3106    0.4216 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875   -0.2455    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8057    0.5577   -0.9033 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594   -1.0308    0.9472 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -0.7083    0.8166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277   -0.9028    1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6474   -2.0979    2.1981 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2934    0.5637    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2605    0.0194   -1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8056    1.5041   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1841   -1.0961    1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267   -2.2846    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685   -1.0353    2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3058    2.8963   -1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123    1.6249   -2.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747    1.3340   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4941    0.3557   -1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268   -0.9852    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8782   -1.6050    0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 16  4  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  7 24  1  0
  7 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Amino-N-carbamimidoyl-6-chloro-5-(dimethylamino)pyrazine-2-carboximidate	HMDB
3-Amino-5-dimethylamino-6-chloro-N-(diaminomethylene)pyrazinecarboxamide	HMDB
5-(N,N-Dimethyl) amiloride	HMDB
5-(N,N-Dimethyl)amiloride	HMDB
5-DMA	HMDB
Dimethyl amylioride	HMDB
Dimethylamiloride	HMDB

Chemical Formula

C₈H₁₂ClN₇O

Average Molecular Weight

257.68

Monoisotopic Molecular Weight

257.0791857

IUPAC Name

3-amino-6-chloro-N-(diaminomethylidene)-5-(dimethylamino)pyrazine-2-carboxamide

Traditional Name

3-amino-6-chloro-N-(diaminomethylidene)-5-(dimethylamino)pyrazine-2-carboxamide

CAS Registry Number

Not Available

SMILES

CN(C)C1=NC(N)=C(N=C1Cl)C(=O)N=C(N)N

InChI Identifier

InChI=1S/C8H12ClN7O/c1-16(2)6-4(9)13-3(5(10)14-6)7(17)15-8(11)12/h1-2H3,(H2,10,14)(H4,11,12,15,17)

InChI Key

RXMUPNVSYKGKMY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrazinecarboxamides. Pyrazinecarboxamides are compounds containing a pyrazine ring which bears a carboxamide.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrazines

Direct Parent

Pyrazinecarboxamides

Alternative Parents

Substituents

Pyrazinecarboxamide
Dialkylarylamine
Acylguanidine
Aminopyrazine
Aryl chloride
Aryl halide
Imidolactam
Heteroaromatic compound
Vinylogous amide
Amino acid or derivatives
Guanidine
Carboxylic acid derivative
Azacycle
Organic 1,3-dipolar compound
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organonitrogen compound
Organochloride
Organohalogen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Primary amine
Organic oxygen compound
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.02	ALOGPS
logP	0.047	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	16.82	ChemAxon
pKa (Strongest Basic)	2.06	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	136.51 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	66.42 m³·mol⁻¹	ChemAxon
Polarizability	24.54 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	157.022	30932474
DeepCCS	[M-H]-	154.664	30932474
DeepCCS	[M-2H]-	187.674	30932474
DeepCCS	[M+Na]+	163.115	30932474
AllCCS	[M+H]+	155.3	32859911
AllCCS	[M+H-H2O]+	151.9	32859911
AllCCS	[M+NH4]+	158.5	32859911
AllCCS	[M+Na]+	159.4	32859911
AllCCS	[M-H]-	154.8	32859911
AllCCS	[M+Na-2H]-	155.3	32859911
AllCCS	[M+HCOO]-	156.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Dimethylamiloride	CN(C)C1=NC(N)=C(N=C1Cl)C(=O)N=C(N)N	2631.9	Standard polar	33892256
5-Dimethylamiloride	CN(C)C1=NC(N)=C(N=C1Cl)C(=O)N=C(N)N	2397.1	Standard non polar	33892256
5-Dimethylamiloride	CN(C)C1=NC(N)=C(N=C1Cl)C(=O)N=C(N)N	2595.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Dimethylamiloride,1TMS,isomer #1	CN(C)C1=NC(N[Si](C)(C)C)=C(C(=O)N=C(N)N)N=C1Cl	2620.6	Semi standard non polar	33892256
5-Dimethylamiloride,1TMS,isomer #1	CN(C)C1=NC(N[Si](C)(C)C)=C(C(=O)N=C(N)N)N=C1Cl	2455.1	Standard non polar	33892256
5-Dimethylamiloride,1TMS,isomer #1	CN(C)C1=NC(N[Si](C)(C)C)=C(C(=O)N=C(N)N)N=C1Cl	4790.2	Standard polar	33892256
5-Dimethylamiloride,1TMS,isomer #2	CN(C)C1=NC(N)=C(C(=O)N=C(N)N[Si](C)(C)C)N=C1Cl	2628.6	Semi standard non polar	33892256
5-Dimethylamiloride,1TMS,isomer #2	CN(C)C1=NC(N)=C(C(=O)N=C(N)N[Si](C)(C)C)N=C1Cl	2415.0	Standard non polar	33892256
5-Dimethylamiloride,1TMS,isomer #2	CN(C)C1=NC(N)=C(C(=O)N=C(N)N[Si](C)(C)C)N=C1Cl	4831.5	Standard polar	33892256
5-Dimethylamiloride,2TMS,isomer #1	CN(C)C1=NC(N[Si](C)(C)C)=C(C(=O)N=C(N)N[Si](C)(C)C)N=C1Cl	2610.7	Semi standard non polar	33892256
5-Dimethylamiloride,2TMS,isomer #1	CN(C)C1=NC(N[Si](C)(C)C)=C(C(=O)N=C(N)N[Si](C)(C)C)N=C1Cl	2479.7	Standard non polar	33892256
5-Dimethylamiloride,2TMS,isomer #1	CN(C)C1=NC(N[Si](C)(C)C)=C(C(=O)N=C(N)N[Si](C)(C)C)N=C1Cl	4478.1	Standard polar	33892256
5-Dimethylamiloride,2TMS,isomer #2	CN(C)C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C(=O)N=C(N)N)N=C1Cl	2475.7	Semi standard non polar	33892256
5-Dimethylamiloride,2TMS,isomer #2	CN(C)C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C(=O)N=C(N)N)N=C1Cl	2538.2	Standard non polar	33892256
5-Dimethylamiloride,2TMS,isomer #2	CN(C)C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C(=O)N=C(N)N)N=C1Cl	4654.6	Standard polar	33892256
5-Dimethylamiloride,2TMS,isomer #3	CN(C)C1=NC(N)=C(C(=O)N=C(N[Si](C)(C)C)N[Si](C)(C)C)N=C1Cl	2635.7	Semi standard non polar	33892256
5-Dimethylamiloride,2TMS,isomer #3	CN(C)C1=NC(N)=C(C(=O)N=C(N[Si](C)(C)C)N[Si](C)(C)C)N=C1Cl	2394.4	Standard non polar	33892256
5-Dimethylamiloride,2TMS,isomer #3	CN(C)C1=NC(N)=C(C(=O)N=C(N[Si](C)(C)C)N[Si](C)(C)C)N=C1Cl	4554.1	Standard polar	33892256
5-Dimethylamiloride,2TMS,isomer #4	CN(C)C1=NC(N)=C(C(=O)N=C(N)N([Si](C)(C)C)[Si](C)(C)C)N=C1Cl	2584.0	Semi standard non polar	33892256
5-Dimethylamiloride,2TMS,isomer #4	CN(C)C1=NC(N)=C(C(=O)N=C(N)N([Si](C)(C)C)[Si](C)(C)C)N=C1Cl	2501.2	Standard non polar	33892256
5-Dimethylamiloride,2TMS,isomer #4	CN(C)C1=NC(N)=C(C(=O)N=C(N)N([Si](C)(C)C)[Si](C)(C)C)N=C1Cl	4684.3	Standard polar	33892256
5-Dimethylamiloride,3TMS,isomer #1	CN(C)C1=NC(N[Si](C)(C)C)=C(C(=O)N=C(N[Si](C)(C)C)N[Si](C)(C)C)N=C1Cl	2662.7	Semi standard non polar	33892256
5-Dimethylamiloride,3TMS,isomer #1	CN(C)C1=NC(N[Si](C)(C)C)=C(C(=O)N=C(N[Si](C)(C)C)N[Si](C)(C)C)N=C1Cl	2372.4	Standard non polar	33892256
5-Dimethylamiloride,3TMS,isomer #1	CN(C)C1=NC(N[Si](C)(C)C)=C(C(=O)N=C(N[Si](C)(C)C)N[Si](C)(C)C)N=C1Cl	4137.5	Standard polar	33892256
5-Dimethylamiloride,3TMS,isomer #2	CN(C)C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C(=O)N=C(N)N[Si](C)(C)C)N=C1Cl	2536.9	Semi standard non polar	33892256
5-Dimethylamiloride,3TMS,isomer #2	CN(C)C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C(=O)N=C(N)N[Si](C)(C)C)N=C1Cl	2523.4	Standard non polar	33892256
5-Dimethylamiloride,3TMS,isomer #2	CN(C)C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C(=O)N=C(N)N[Si](C)(C)C)N=C1Cl	4228.5	Standard polar	33892256
5-Dimethylamiloride,3TMS,isomer #3	CN(C)C1=NC(N[Si](C)(C)C)=C(C(=O)N=C(N)N([Si](C)(C)C)[Si](C)(C)C)N=C1Cl	2611.8	Semi standard non polar	33892256
5-Dimethylamiloride,3TMS,isomer #3	CN(C)C1=NC(N[Si](C)(C)C)=C(C(=O)N=C(N)N([Si](C)(C)C)[Si](C)(C)C)N=C1Cl	2519.1	Standard non polar	33892256
5-Dimethylamiloride,3TMS,isomer #3	CN(C)C1=NC(N[Si](C)(C)C)=C(C(=O)N=C(N)N([Si](C)(C)C)[Si](C)(C)C)N=C1Cl	4223.7	Standard polar	33892256
5-Dimethylamiloride,3TMS,isomer #4	CN(C)C1=NC(N)=C(C(=O)N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N=C1Cl	2560.3	Semi standard non polar	33892256
5-Dimethylamiloride,3TMS,isomer #4	CN(C)C1=NC(N)=C(C(=O)N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N=C1Cl	2399.8	Standard non polar	33892256
5-Dimethylamiloride,3TMS,isomer #4	CN(C)C1=NC(N)=C(C(=O)N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N=C1Cl	4185.1	Standard polar	33892256
5-Dimethylamiloride,4TMS,isomer #1	CN(C)C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C(=O)N=C(N[Si](C)(C)C)N[Si](C)(C)C)N=C1Cl	2642.4	Semi standard non polar	33892256
5-Dimethylamiloride,4TMS,isomer #1	CN(C)C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C(=O)N=C(N[Si](C)(C)C)N[Si](C)(C)C)N=C1Cl	2400.0	Standard non polar	33892256
5-Dimethylamiloride,4TMS,isomer #1	CN(C)C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C(=O)N=C(N[Si](C)(C)C)N[Si](C)(C)C)N=C1Cl	3774.2	Standard polar	33892256
5-Dimethylamiloride,4TMS,isomer #2	CN(C)C1=NC(N[Si](C)(C)C)=C(C(=O)N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N=C1Cl	2616.6	Semi standard non polar	33892256
5-Dimethylamiloride,4TMS,isomer #2	CN(C)C1=NC(N[Si](C)(C)C)=C(C(=O)N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N=C1Cl	2417.7	Standard non polar	33892256
5-Dimethylamiloride,4TMS,isomer #2	CN(C)C1=NC(N[Si](C)(C)C)=C(C(=O)N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N=C1Cl	3727.0	Standard polar	33892256
5-Dimethylamiloride,4TMS,isomer #3	CN(C)C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C(=O)N=C(N)N([Si](C)(C)C)[Si](C)(C)C)N=C1Cl	2602.6	Semi standard non polar	33892256
5-Dimethylamiloride,4TMS,isomer #3	CN(C)C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C(=O)N=C(N)N([Si](C)(C)C)[Si](C)(C)C)N=C1Cl	2586.5	Standard non polar	33892256
5-Dimethylamiloride,4TMS,isomer #3	CN(C)C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C(=O)N=C(N)N([Si](C)(C)C)[Si](C)(C)C)N=C1Cl	4007.3	Standard polar	33892256
5-Dimethylamiloride,4TMS,isomer #4	CN(C)C1=NC(N)=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N=C1Cl	2562.9	Semi standard non polar	33892256
5-Dimethylamiloride,4TMS,isomer #4	CN(C)C1=NC(N)=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N=C1Cl	2540.6	Standard non polar	33892256
5-Dimethylamiloride,4TMS,isomer #4	CN(C)C1=NC(N)=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N=C1Cl	3888.5	Standard polar	33892256
5-Dimethylamiloride,5TMS,isomer #1	CN(C)C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C(=O)N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N=C1Cl	2659.6	Semi standard non polar	33892256
5-Dimethylamiloride,5TMS,isomer #1	CN(C)C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C(=O)N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N=C1Cl	2506.5	Standard non polar	33892256
5-Dimethylamiloride,5TMS,isomer #1	CN(C)C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C(=O)N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N=C1Cl	3407.0	Standard polar	33892256
5-Dimethylamiloride,5TMS,isomer #2	CN(C)C1=NC(N[Si](C)(C)C)=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N=C1Cl	2647.5	Semi standard non polar	33892256
5-Dimethylamiloride,5TMS,isomer #2	CN(C)C1=NC(N[Si](C)(C)C)=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N=C1Cl	2551.6	Standard non polar	33892256
5-Dimethylamiloride,5TMS,isomer #2	CN(C)C1=NC(N[Si](C)(C)C)=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N=C1Cl	3352.3	Standard polar	33892256
5-Dimethylamiloride,6TMS,isomer #1	CN(C)C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N=C1Cl	2749.1	Semi standard non polar	33892256
5-Dimethylamiloride,6TMS,isomer #1	CN(C)C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N=C1Cl	2657.9	Standard non polar	33892256
5-Dimethylamiloride,6TMS,isomer #1	CN(C)C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N=C1Cl	3101.5	Standard polar	33892256
5-Dimethylamiloride,1TBDMS,isomer #1	CN(C)C1=NC(N[Si](C)(C)C(C)(C)C)=C(C(=O)N=C(N)N)N=C1Cl	2777.2	Semi standard non polar	33892256
5-Dimethylamiloride,1TBDMS,isomer #1	CN(C)C1=NC(N[Si](C)(C)C(C)(C)C)=C(C(=O)N=C(N)N)N=C1Cl	2665.4	Standard non polar	33892256
5-Dimethylamiloride,1TBDMS,isomer #1	CN(C)C1=NC(N[Si](C)(C)C(C)(C)C)=C(C(=O)N=C(N)N)N=C1Cl	4800.1	Standard polar	33892256
5-Dimethylamiloride,1TBDMS,isomer #2	CN(C)C1=NC(N)=C(C(=O)N=C(N)N[Si](C)(C)C(C)(C)C)N=C1Cl	2827.7	Semi standard non polar	33892256
5-Dimethylamiloride,1TBDMS,isomer #2	CN(C)C1=NC(N)=C(C(=O)N=C(N)N[Si](C)(C)C(C)(C)C)N=C1Cl	2589.7	Standard non polar	33892256
5-Dimethylamiloride,1TBDMS,isomer #2	CN(C)C1=NC(N)=C(C(=O)N=C(N)N[Si](C)(C)C(C)(C)C)N=C1Cl	4780.1	Standard polar	33892256
5-Dimethylamiloride,2TBDMS,isomer #1	CN(C)C1=NC(N[Si](C)(C)C(C)(C)C)=C(C(=O)N=C(N)N[Si](C)(C)C(C)(C)C)N=C1Cl	2932.6	Semi standard non polar	33892256
5-Dimethylamiloride,2TBDMS,isomer #1	CN(C)C1=NC(N[Si](C)(C)C(C)(C)C)=C(C(=O)N=C(N)N[Si](C)(C)C(C)(C)C)N=C1Cl	2808.6	Standard non polar	33892256
5-Dimethylamiloride,2TBDMS,isomer #1	CN(C)C1=NC(N[Si](C)(C)C(C)(C)C)=C(C(=O)N=C(N)N[Si](C)(C)C(C)(C)C)N=C1Cl	4386.0	Standard polar	33892256
5-Dimethylamiloride,2TBDMS,isomer #2	CN(C)C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(=O)N=C(N)N)N=C1Cl	2820.5	Semi standard non polar	33892256
5-Dimethylamiloride,2TBDMS,isomer #2	CN(C)C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(=O)N=C(N)N)N=C1Cl	2906.4	Standard non polar	33892256
5-Dimethylamiloride,2TBDMS,isomer #2	CN(C)C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(=O)N=C(N)N)N=C1Cl	4545.2	Standard polar	33892256
5-Dimethylamiloride,2TBDMS,isomer #3	CN(C)C1=NC(N)=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N=C1Cl	2996.7	Semi standard non polar	33892256
5-Dimethylamiloride,2TBDMS,isomer #3	CN(C)C1=NC(N)=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N=C1Cl	2680.5	Standard non polar	33892256
5-Dimethylamiloride,2TBDMS,isomer #3	CN(C)C1=NC(N)=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N=C1Cl	4299.4	Standard polar	33892256
5-Dimethylamiloride,2TBDMS,isomer #4	CN(C)C1=NC(N)=C(C(=O)N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1Cl	2960.3	Semi standard non polar	33892256
5-Dimethylamiloride,2TBDMS,isomer #4	CN(C)C1=NC(N)=C(C(=O)N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1Cl	2849.3	Standard non polar	33892256
5-Dimethylamiloride,2TBDMS,isomer #4	CN(C)C1=NC(N)=C(C(=O)N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1Cl	4569.7	Standard polar	33892256
5-Dimethylamiloride,3TBDMS,isomer #1	CN(C)C1=NC(N[Si](C)(C)C(C)(C)C)=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N=C1Cl	3183.9	Semi standard non polar	33892256
5-Dimethylamiloride,3TBDMS,isomer #1	CN(C)C1=NC(N[Si](C)(C)C(C)(C)C)=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N=C1Cl	2812.7	Standard non polar	33892256
5-Dimethylamiloride,3TBDMS,isomer #1	CN(C)C1=NC(N[Si](C)(C)C(C)(C)C)=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N=C1Cl	3949.9	Standard polar	33892256
5-Dimethylamiloride,3TBDMS,isomer #2	CN(C)C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(=O)N=C(N)N[Si](C)(C)C(C)(C)C)N=C1Cl	3040.9	Semi standard non polar	33892256
5-Dimethylamiloride,3TBDMS,isomer #2	CN(C)C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(=O)N=C(N)N[Si](C)(C)C(C)(C)C)N=C1Cl	2991.2	Standard non polar	33892256
5-Dimethylamiloride,3TBDMS,isomer #2	CN(C)C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(=O)N=C(N)N[Si](C)(C)C(C)(C)C)N=C1Cl	4204.3	Standard polar	33892256
5-Dimethylamiloride,3TBDMS,isomer #3	CN(C)C1=NC(N[Si](C)(C)C(C)(C)C)=C(C(=O)N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1Cl	3137.7	Semi standard non polar	33892256
5-Dimethylamiloride,3TBDMS,isomer #3	CN(C)C1=NC(N[Si](C)(C)C(C)(C)C)=C(C(=O)N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1Cl	3004.3	Standard non polar	33892256
5-Dimethylamiloride,3TBDMS,isomer #3	CN(C)C1=NC(N[Si](C)(C)C(C)(C)C)=C(C(=O)N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1Cl	4202.3	Standard polar	33892256
5-Dimethylamiloride,3TBDMS,isomer #4	CN(C)C1=NC(N)=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1Cl	3093.2	Semi standard non polar	33892256
5-Dimethylamiloride,3TBDMS,isomer #4	CN(C)C1=NC(N)=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1Cl	2948.6	Standard non polar	33892256
5-Dimethylamiloride,3TBDMS,isomer #4	CN(C)C1=NC(N)=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1Cl	4055.1	Standard polar	33892256
5-Dimethylamiloride,4TBDMS,isomer #1	CN(C)C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N=C1Cl	3325.4	Semi standard non polar	33892256
5-Dimethylamiloride,4TBDMS,isomer #1	CN(C)C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N=C1Cl	3023.9	Standard non polar	33892256
5-Dimethylamiloride,4TBDMS,isomer #1	CN(C)C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N=C1Cl	3743.3	Standard polar	33892256
5-Dimethylamiloride,4TBDMS,isomer #2	CN(C)C1=NC(N[Si](C)(C)C(C)(C)C)=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1Cl	3324.6	Semi standard non polar	33892256
5-Dimethylamiloride,4TBDMS,isomer #2	CN(C)C1=NC(N[Si](C)(C)C(C)(C)C)=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1Cl	3102.1	Standard non polar	33892256
5-Dimethylamiloride,4TBDMS,isomer #2	CN(C)C1=NC(N[Si](C)(C)C(C)(C)C)=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1Cl	3730.7	Standard polar	33892256
5-Dimethylamiloride,4TBDMS,isomer #3	CN(C)C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(=O)N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1Cl	3313.6	Semi standard non polar	33892256
5-Dimethylamiloride,4TBDMS,isomer #3	CN(C)C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(=O)N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1Cl	3216.0	Standard non polar	33892256
5-Dimethylamiloride,4TBDMS,isomer #3	CN(C)C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(=O)N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1Cl	4085.6	Standard polar	33892256
5-Dimethylamiloride,4TBDMS,isomer #4	CN(C)C1=NC(N)=C(C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1Cl	3340.7	Semi standard non polar	33892256
5-Dimethylamiloride,4TBDMS,isomer #4	CN(C)C1=NC(N)=C(C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1Cl	3213.3	Standard non polar	33892256
5-Dimethylamiloride,4TBDMS,isomer #4	CN(C)C1=NC(N)=C(C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1Cl	3871.1	Standard polar	33892256
5-Dimethylamiloride,5TBDMS,isomer #1	CN(C)C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1Cl	3513.0	Semi standard non polar	33892256
5-Dimethylamiloride,5TBDMS,isomer #1	CN(C)C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1Cl	3340.1	Standard non polar	33892256
5-Dimethylamiloride,5TBDMS,isomer #1	CN(C)C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1Cl	3613.9	Standard polar	33892256
5-Dimethylamiloride,5TBDMS,isomer #2	CN(C)C1=NC(N[Si](C)(C)C(C)(C)C)=C(C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1Cl	3574.2	Semi standard non polar	33892256
5-Dimethylamiloride,5TBDMS,isomer #2	CN(C)C1=NC(N[Si](C)(C)C(C)(C)C)=C(C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1Cl	3382.6	Standard non polar	33892256
5-Dimethylamiloride,5TBDMS,isomer #2	CN(C)C1=NC(N[Si](C)(C)C(C)(C)C)=C(C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1Cl	3595.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Dimethylamiloride GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-9300000000-34c621e1f2e9fb02e0f3	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Dimethylamiloride GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Dimethylamiloride 10V, Positive-QTOF	splash10-0a4j-0590000000-5f16e2398caaa940d243	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Dimethylamiloride 20V, Positive-QTOF	splash10-0002-1910000000-421298f9e5d76ab56e87	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Dimethylamiloride 40V, Positive-QTOF	splash10-03mi-8900000000-3ff67f6e751324c00316	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Dimethylamiloride 10V, Negative-QTOF	splash10-03di-0090000000-e34d483875a1d18e647d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Dimethylamiloride 20V, Negative-QTOF	splash10-0002-1900000000-1a9eeebe813f0b75b73a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Dimethylamiloride 40V, Negative-QTOF	splash10-001l-9000000000-7bc60328b1c541f2127f	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

1727

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1793

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 5-Dimethylamiloride (HMDB0246782)

MOL for HMDB0246782 (5-Dimethylamiloride)

3D MOL for HMDB0246782 (5-Dimethylamiloride)

3D SDF for HMDB0246782 (5-Dimethylamiloride)

3D-SDF for HMDB0246782 (5-Dimethylamiloride)

PDB for HMDB0246782 (5-Dimethylamiloride)

3D PDB for HMDB0246782 (5-Dimethylamiloride)

SMILES for HMDB0246782 (5-Dimethylamiloride)

INCHI for HMDB0246782 (5-Dimethylamiloride)

Structure for HMDB0246782 (5-Dimethylamiloride)

3D Structure for HMDB0246782 (5-Dimethylamiloride)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra