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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:02:23 UTC

Update Date

2021-09-26 23:05:47 UTC

HMDB ID

HMDB0252899

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide

Description

3-(6-{[4-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)benzene-1-carboximidic acid belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. 3-(6-{[4-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)benzene-1-carboximidic acid is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(6-((4-(trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide 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


  Mrv0541 05041411302D          

 27 29  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   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
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   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
    1.4289    0.8250    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    4.2355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    5.6645    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 11  2  1  0  0  0  0
 11  8  2  0  0  0  0
 12  3  2  0  0  0  0
 12  8  1  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  9  2  0  0  0  0
 15 11  1  0  0  0  0
 16  9  1  0  0  0  0
 17 12  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  1  0  0  0  0
 22 17  2  0  0  0  0
 23 10  2  0  0  0  0
 23 15  1  0  0  0  0
 24 10  1  0  0  0  0
 24 16  2  0  0  0  0
 25 13  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 14  1  0  0  0  0
 27 18  1  0  0  0  0
M  END

HMDB0252899
     RDKit          3D
3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide
 40 42  0  0  0  0  0  0  0  0999 V2000
   -7.7381    1.6757   -0.4986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4722    1.8662   -0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9904    3.1580   -0.6230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5033    0.7765   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9469   -0.5317   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0233   -1.5550   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505   -1.2771   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1964    0.0116   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665    0.2949   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837   -0.6285   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5799   -0.2646   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400   -1.2948   -0.1243 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9203   -1.0615   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821    0.0655   -0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8834    0.1972   -0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6795   -0.7784   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655   -0.6626   -0.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6785   -0.0663    1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2162    1.2468    1.1784 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0439   -0.0126    0.9073 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3674   -0.8290    2.1189 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1164   -1.9213    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.0564    0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582    1.0388   -0.3692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131    1.9601   -0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126    1.6084   -0.4410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1466    0.9981   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3818    2.4696   -0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4461    3.6151    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0206   -0.7328   -0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3507   -2.5836   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961   -2.1263   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502   -1.6540   -0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678   -2.2947    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069    0.8695   -1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3020    1.1098   -1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7222   -2.7087    0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2878   -2.9389    0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994    3.0013   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883    2.0157   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 16 22  1  0
 22 23  2  0
 11 24  2  0
 24 25  1  0
 25 26  2  0
  8 27  2  0
 27  4  1  0
 26  9  1  0
 23 13  1  0
  1 28  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
 10 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 22 37  1  0
 23 38  1  0
 25 39  1  0
 27 40  1  0
M  END


  Mrv0541 05041411302D          

 27 29  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   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
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   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
    1.4289    0.8250    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    4.2355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    5.6645    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 11  2  1  0  0  0  0
 11  8  2  0  0  0  0
 12  3  2  0  0  0  0
 12  8  1  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  9  2  0  0  0  0
 15 11  1  0  0  0  0
 16  9  1  0  0  0  0
 17 12  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  1  0  0  0  0
 22 17  2  0  0  0  0
 23 10  2  0  0  0  0
 23 15  1  0  0  0  0
 24 10  1  0  0  0  0
 24 16  2  0  0  0  0
 25 13  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 14  1  0  0  0  0
 27 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252899

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=N)C1=CC=CC(=C1)C1=CC(NC2=CC=C(OC(F)(F)F)C=C2)=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H13F3N4O2/c19-18(20,21)27-14-6-4-13(5-7-14)25-16-9-15(23-10-24-16)11-2-1-3-12(8-11)17(22)26/h1-10H,(H2,22,26)(H,23,24,25)

> <INCHI_KEY>
WEVYNIUIFUYDGI-UHFFFAOYSA-N

> <FORMULA>
C18H13F3N4O2

> <MOLECULAR_WEIGHT>
374.3166

> <EXACT_MASS>
374.099060295

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
34.83027752495069

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(6-{[4-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)benzene-1-carboximidic acid

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
4.996858414080607

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.190816398642646

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.014825861884276

> <JCHEM_PKA_STRONGEST_BASIC>
6.254171827738501

> <JCHEM_POLAR_SURFACE_AREA>
91.12

> <JCHEM_REFRACTIVITY>
99.37150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(6-{[4-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)benzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252899
     RDKit          3D
3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide
 40 42  0  0  0  0  0  0  0  0999 V2000
   -7.7381    1.6757   -0.4986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4722    1.8662   -0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9904    3.1580   -0.6230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5033    0.7765   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9469   -0.5317   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0233   -1.5550   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505   -1.2771   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1964    0.0116   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665    0.2949   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837   -0.6285   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5799   -0.2646   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400   -1.2948   -0.1243 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9203   -1.0615   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821    0.0655   -0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8834    0.1972   -0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6795   -0.7784   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655   -0.6626   -0.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6785   -0.0663    1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2162    1.2468    1.1784 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0439   -0.0126    0.9073 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3674   -0.8290    2.1189 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1164   -1.9213    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.0564    0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582    1.0388   -0.3692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131    1.9601   -0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126    1.6084   -0.4410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1466    0.9981   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3818    2.4696   -0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4461    3.6151    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0206   -0.7328   -0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3507   -2.5836   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961   -2.1263   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502   -1.6540   -0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678   -2.2947    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069    0.8695   -1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3020    1.1098   -1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7222   -2.7087    0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2878   -2.9389    0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994    3.0013   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883    2.0157   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 16 22  1  0
 22 23  2  0
 11 24  2  0
 24 25  1  0
 25 26  2  0
  8 27  2  0
 27  4  1  0
 26  9  1  0
 23 13  1  0
  1 28  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
 10 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 22 37  1  0
 23 38  1  0
 25 39  1  0
 27 40  1  0
M  END

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   20  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   21  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   22  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1   11                                                       
CONECT    3    1   12                                                       
CONECT    4    6   13                                                       
CONECT    5    7   13                                                       
CONECT    6    4   14                                                       
CONECT    7    5   14                                                       
CONECT    8   11   12                                                       
CONECT    9   15   16                                                       
CONECT   10   23   24                                                       
CONECT   11    2    8   15                                                  
CONECT   12    3    8   17                                                  
CONECT   13    4    5   25                                                  
CONECT   14    6    7   27                                                  
CONECT   15    9   11   23                                                  
CONECT   16    9   24   25                                                  
CONECT   17   12   22   26                                                  
CONECT   18   19   20   21   27                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   17                                                            
CONECT   23   10   15                                                       
CONECT   24   10   16                                                       
CONECT   25   13   16                                                       
CONECT   26   17                                                            
CONECT   27   14   18                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0252899
HETATM    1  N1  UNL     1      -7.738   1.676  -0.499  1.00  0.00           N  
HETATM    2  C1  UNL     1      -6.472   1.866  -0.506  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.990   3.158  -0.623  1.00  0.00           O  
HETATM    4  C2  UNL     1      -5.503   0.776  -0.396  1.00  0.00           C  
HETATM    5  C3  UNL     1      -5.947  -0.532  -0.277  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.023  -1.555  -0.174  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.650  -1.277  -0.189  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.196   0.012  -0.306  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.767   0.295  -0.321  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.784  -0.629  -0.226  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.580  -0.265  -0.249  1.00  0.00           C  
HETATM   12  N2  UNL     1       1.540  -1.295  -0.124  1.00  0.00           N  
HETATM   13  C10 UNL     1       2.920  -1.061  -0.172  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.482   0.065  -0.683  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.883   0.197  -0.657  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.679  -0.778  -0.133  1.00  0.00           C  
HETATM   17  O2  UNL     1       7.066  -0.663  -0.100  1.00  0.00           O  
HETATM   18  C14 UNL     1       7.679  -0.066   1.029  1.00  0.00           C  
HETATM   19  F1  UNL     1       7.216   1.247   1.178  1.00  0.00           F  
HETATM   20  F2  UNL     1       9.044  -0.013   0.907  1.00  0.00           F  
HETATM   21  F3  UNL     1       7.367  -0.829   2.119  1.00  0.00           F  
HETATM   22  C15 UNL     1       5.116  -1.921   0.384  1.00  0.00           C  
HETATM   23  C16 UNL     1       3.760  -2.056   0.363  1.00  0.00           C  
HETATM   24  N3  UNL     1       0.858   1.039  -0.369  1.00  0.00           N  
HETATM   25  C17 UNL     1      -0.113   1.960  -0.463  1.00  0.00           C  
HETATM   26  N4  UNL     1      -1.413   1.608  -0.441  1.00  0.00           N  
HETATM   27  C18 UNL     1      -4.147   0.998  -0.406  1.00  0.00           C  
HETATM   28  H1  UNL     1      -8.382   2.470  -0.578  1.00  0.00           H  
HETATM   29  H2  UNL     1      -5.446   3.615   0.106  1.00  0.00           H  
HETATM   30  H3  UNL     1      -7.021  -0.733  -0.267  1.00  0.00           H  
HETATM   31  H4  UNL     1      -5.351  -2.584  -0.081  1.00  0.00           H  
HETATM   32  H5  UNL     1      -2.996  -2.126  -0.104  1.00  0.00           H  
HETATM   33  H6  UNL     1      -1.050  -1.654  -0.133  1.00  0.00           H  
HETATM   34  H7  UNL     1       1.168  -2.295   0.012  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.907   0.870  -1.126  1.00  0.00           H  
HETATM   36  H9  UNL     1       5.302   1.110  -1.072  1.00  0.00           H  
HETATM   37  H10 UNL     1       5.722  -2.709   0.804  1.00  0.00           H  
HETATM   38  H11 UNL     1       3.288  -2.939   0.760  1.00  0.00           H  
HETATM   39  H12 UNL     1       0.199   3.001  -0.558  1.00  0.00           H  
HETATM   40  H13 UNL     1      -3.788   2.016  -0.498  1.00  0.00           H  
CONECT    1    2    2   28
CONECT    2    3    4
CONECT    3   29
CONECT    4    5    5   27
CONECT    5    6   30
CONECT    6    7    7   31
CONECT    7    8   32
CONECT    8    9   27   27
CONECT    9   10   10   26
CONECT   10   11   33
CONECT   11   12   24   24
CONECT   12   13   34
CONECT   13   14   14   23
CONECT   14   15   35
CONECT   15   16   16   36
CONECT   16   17   22
CONECT   17   18
CONECT   18   19   20   21
CONECT   22   23   23   37
CONECT   23   38
CONECT   24   25
CONECT   25   26   26   39
CONECT   27   40
END

HMDB0252899
     RDKit          3D
3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide
 40 42  0  0  0  0  0  0  0  0999 V2000
   -7.7381    1.6757   -0.4986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4722    1.8662   -0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9904    3.1580   -0.6230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5033    0.7765   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9469   -0.5317   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0233   -1.5550   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505   -1.2771   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1964    0.0116   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665    0.2949   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837   -0.6285   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5799   -0.2646   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400   -1.2948   -0.1243 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9203   -1.0615   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821    0.0655   -0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8834    0.1972   -0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6795   -0.7784   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655   -0.6626   -0.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6785   -0.0663    1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2162    1.2468    1.1784 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0439   -0.0126    0.9073 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3674   -0.8290    2.1189 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1164   -1.9213    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.0564    0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582    1.0388   -0.3692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131    1.9601   -0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126    1.6084   -0.4410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1466    0.9981   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3818    2.4696   -0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4461    3.6151    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0206   -0.7328   -0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3507   -2.5836   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961   -2.1263   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502   -1.6540   -0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678   -2.2947    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069    0.8695   -1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3020    1.1098   -1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7222   -2.7087    0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2878   -2.9389    0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994    3.0013   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883    2.0157   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 16 22  1  0
 22 23  2  0
 11 24  2  0
 24 25  1  0
 25 26  2  0
  8 27  2  0
 27  4  1  0
 26  9  1  0
 23 13  1  0
  1 28  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
 10 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 22 37  1  0
 23 38  1  0
 25 39  1  0
 27 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(6-{[4-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)benzene-1-carboximidate	Generator

Chemical Formula

C₁₈H₁₃F₃N₄O₂

Average Molecular Weight

374.3166

Monoisotopic Molecular Weight

374.099060295

IUPAC Name

3-(6-{[4-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)benzene-1-carboximidic acid

Traditional Name

3-(6-{[4-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)benzenecarboximidic acid

CAS Registry Number

Not Available

SMILES

OC(=N)C1=CC=CC(=C1)C1=CC(NC2=CC=C(OC(F)(F)F)C=C2)=NC=N1

InChI Identifier

InChI=1S/C18H13F3N4O2/c19-18(20,21)27-14-6-4-13(5-7-14)25-16-9-15(23-10-24-16)11-2-1-3-12(8-11)17(22)26/h1-10H,(H2,22,26)(H,23,24,25)

InChI Key

WEVYNIUIFUYDGI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Phenylpyrimidines

Alternative Parents

Substituents

4-phenylpyrimidine
5-phenylpyrimidine
Benzamide
Benzoic acid or derivatives
Benzoyl
Phenol ether
Phenoxy compound
Aniline or substituted anilines
Aminopyrimidine
Monocyclic benzene moiety
Benzenoid
Imidolactam
Heteroaromatic compound
Primary carboxylic acid amide
Amino acid or derivatives
Trihalomethane
Carboxamide group
Azacycle
Secondary amine
Carboxylic acid derivative
Organopnictogen compound
Organofluoride
Organohalogen compound
Organonitrogen compound
Organooxygen compound
Halomethane
Alkyl halide
Organic oxygen compound
Alkyl fluoride
Organic oxide
Organic nitrogen compound
Amine
Hydrocarbon derivative
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)

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	3.69	ALOGPS
logP	5	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	8.01	ChemAxon
pKa (Strongest Basic)	6.25	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	91.12 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	99.37 m³·mol⁻¹	ChemAxon
Polarizability	34.83 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	182.447	30932474
DeepCCS	[M-H]-	180.089	30932474
DeepCCS	[M-2H]-	214.256	30932474
DeepCCS	[M+Na]+	189.77	30932474
AllCCS	[M+H]+	183.5	32859911
AllCCS	[M+H-H2O]+	180.6	32859911
AllCCS	[M+NH4]+	186.2	32859911
AllCCS	[M+Na]+	187.0	32859911
AllCCS	[M-H]-	178.5	32859911
AllCCS	[M+Na-2H]-	177.2	32859911
AllCCS	[M+HCOO]-	175.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide	OC(=N)C1=CC=CC(=C1)C1=CC(NC2=CC=C(OC(F)(F)F)C=C2)=NC=N1	3874.0	Standard polar	33892256
3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide	OC(=N)C1=CC=CC(=C1)C1=CC(NC2=CC=C(OC(F)(F)F)C=C2)=NC=N1	3170.9	Standard non polar	33892256
3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide	OC(=N)C1=CC=CC(=C1)C1=CC(NC2=CC=C(OC(F)(F)F)C=C2)=NC=N1	3165.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide,2TMS,isomer #1	C[Si](C)(C)N=C(O[Si](C)(C)C)C1=CC=CC(C2=CC(NC3=CC=C(OC(F)(F)F)C=C3)=NC=N2)=C1	2971.1	Semi standard non polar	33892256
3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide,2TMS,isomer #1	C[Si](C)(C)N=C(O[Si](C)(C)C)C1=CC=CC(C2=CC(NC3=CC=C(OC(F)(F)F)C=C3)=NC=N2)=C1	2966.0	Standard non polar	33892256
3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide,2TMS,isomer #1	C[Si](C)(C)N=C(O[Si](C)(C)C)C1=CC=CC(C2=CC(NC3=CC=C(OC(F)(F)F)C=C3)=NC=N2)=C1	3812.9	Standard polar	33892256
3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide,2TMS,isomer #2	C[Si](C)(C)OC(=N)C1=CC=CC(C2=CC(N(C3=CC=C(OC(F)(F)F)C=C3)[Si](C)(C)C)=NC=N2)=C1	2908.5	Semi standard non polar	33892256
3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide,2TMS,isomer #2	C[Si](C)(C)OC(=N)C1=CC=CC(C2=CC(N(C3=CC=C(OC(F)(F)F)C=C3)[Si](C)(C)C)=NC=N2)=C1	2894.3	Standard non polar	33892256
3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide,2TMS,isomer #2	C[Si](C)(C)OC(=N)C1=CC=CC(C2=CC(N(C3=CC=C(OC(F)(F)F)C=C3)[Si](C)(C)C)=NC=N2)=C1	3597.9	Standard polar	33892256
3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide,2TMS,isomer #3	C[Si](C)(C)N=C(O)C1=CC=CC(C2=CC(N(C3=CC=C(OC(F)(F)F)C=C3)[Si](C)(C)C)=NC=N2)=C1	2911.3	Semi standard non polar	33892256
3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide,2TMS,isomer #3	C[Si](C)(C)N=C(O)C1=CC=CC(C2=CC(N(C3=CC=C(OC(F)(F)F)C=C3)[Si](C)(C)C)=NC=N2)=C1	2953.1	Standard non polar	33892256
3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide,2TMS,isomer #3	C[Si](C)(C)N=C(O)C1=CC=CC(C2=CC(N(C3=CC=C(OC(F)(F)F)C=C3)[Si](C)(C)C)=NC=N2)=C1	3631.2	Standard polar	33892256
3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide,3TMS,isomer #1	C[Si](C)(C)N=C(O[Si](C)(C)C)C1=CC=CC(C2=CC(N(C3=CC=C(OC(F)(F)F)C=C3)[Si](C)(C)C)=NC=N2)=C1	2884.8	Semi standard non polar	33892256
3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide,3TMS,isomer #1	C[Si](C)(C)N=C(O[Si](C)(C)C)C1=CC=CC(C2=CC(N(C3=CC=C(OC(F)(F)F)C=C3)[Si](C)(C)C)=NC=N2)=C1	2985.7	Standard non polar	33892256
3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide,3TMS,isomer #1	C[Si](C)(C)N=C(O[Si](C)(C)C)C1=CC=CC(C2=CC(N(C3=CC=C(OC(F)(F)F)C=C3)[Si](C)(C)C)=NC=N2)=C1	3346.7	Standard polar	33892256
3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)C1=CC=CC(C2=CC(NC3=CC=C(OC(F)(F)F)C=C3)=NC=N2)=C1	3427.7	Semi standard non polar	33892256
3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)C1=CC=CC(C2=CC(NC3=CC=C(OC(F)(F)F)C=C3)=NC=N2)=C1	3438.2	Standard non polar	33892256
3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)C1=CC=CC(C2=CC(NC3=CC=C(OC(F)(F)F)C=C3)=NC=N2)=C1	3923.9	Standard polar	33892256
3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=N)C1=CC=CC(C2=CC(N(C3=CC=C(OC(F)(F)F)C=C3)[Si](C)(C)C(C)(C)C)=NC=N2)=C1	3342.0	Semi standard non polar	33892256
3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=N)C1=CC=CC(C2=CC(N(C3=CC=C(OC(F)(F)F)C=C3)[Si](C)(C)C(C)(C)C)=NC=N2)=C1	3300.4	Standard non polar	33892256
3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=N)C1=CC=CC(C2=CC(N(C3=CC=C(OC(F)(F)F)C=C3)[Si](C)(C)C(C)(C)C)=NC=N2)=C1	3674.0	Standard polar	33892256
3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(O)C1=CC=CC(C2=CC(N(C3=CC=C(OC(F)(F)F)C=C3)[Si](C)(C)C(C)(C)C)=NC=N2)=C1	3330.8	Semi standard non polar	33892256
3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(O)C1=CC=CC(C2=CC(N(C3=CC=C(OC(F)(F)F)C=C3)[Si](C)(C)C(C)(C)C)=NC=N2)=C1	3350.2	Standard non polar	33892256
3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(O)C1=CC=CC(C2=CC(N(C3=CC=C(OC(F)(F)F)C=C3)[Si](C)(C)C(C)(C)C)=NC=N2)=C1	3731.4	Standard polar	33892256
3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)C1=CC=CC(C2=CC(N(C3=CC=C(OC(F)(F)F)C=C3)[Si](C)(C)C(C)(C)C)=NC=N2)=C1	3475.1	Semi standard non polar	33892256
3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)C1=CC=CC(C2=CC(N(C3=CC=C(OC(F)(F)F)C=C3)[Si](C)(C)C(C)(C)C)=NC=N2)=C1	3589.0	Standard non polar	33892256
3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)C1=CC=CC(C2=CC(N(C3=CC=C(OC(F)(F)F)C=C3)[Si](C)(C)C(C)(C)C)=NC=N2)=C1	3566.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0119000000-88fdf0b2fbd1b9259a39	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	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 - 3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide 10V, Positive-QTOF	splash10-004i-0009000000-b5dc54b8b11ab9ff7cca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide 20V, Positive-QTOF	splash10-056r-0009000000-5b42fddc65969513d8c8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide 40V, Positive-QTOF	splash10-0pca-0293000000-e4bc471c604c07ddc790	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide 10V, Negative-QTOF	splash10-00di-0009000000-368cb9cfe5fcf039d60d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide 20V, Negative-QTOF	splash10-00di-0009000000-c9d4fd404add26679a2f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide 40V, Negative-QTOF	splash10-003v-2290000000-afe2d4f85c76f3f00243	2021-10-12	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5311510

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 3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide (HMDB0252899)

MOL for HMDB0252899 (3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide)

3D MOL for HMDB0252899 (3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide)

3D SDF for HMDB0252899 (3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide)

3D-SDF for HMDB0252899 (3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide)

PDB for HMDB0252899 (3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide)

3D PDB for HMDB0252899 (3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide)

SMILES for HMDB0252899 (3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide)

INCHI for HMDB0252899 (3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide)

Structure for HMDB0252899 (3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide)

3D Structure for HMDB0252899 (3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra