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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:47:52 UTC

Update Date

2021-09-26 22:54:22 UTC

HMDB ID

HMDB0245742

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea

Description

N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea belongs to the class of organic compounds known as haloquinolines. Haloquinolines are compounds containing a quinoline moiety, which is substituted at one or more ring positions by n halogen atom. Based on a literature review very few articles have been published on N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(6,8-difluoro-2-methyl-4-quinolinyl)-n'-[4-(dimethylamino)phenyl]urea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea 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


  Mrv1652309112100482D          

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   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 O   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
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    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
   -1.4289   -4.1250    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
   -2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  7 25  1  0  0  0  0
  5 26  1  0  0  0  0
M  END

HMDB0245742
     RDKit          3D
N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea
 44 46  0  0  0  0  0  0  0  0999 V2000
   -4.6492   -0.8570    2.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4547   -0.4143    1.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582   -0.2627    0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9293    0.1418   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627    0.3196   -0.9779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417    0.0972   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3982   -0.2745    0.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7802    0.3160   -1.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    0.1250   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821   -0.6445    0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953   -0.7429    1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6672   -0.1114    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9723   -0.2370    1.0880 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0566    0.4510    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2201   -1.0437    2.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846    0.6587   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255    0.7867   -1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0544    0.3984   -1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9320    0.8063   -2.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0488    1.0679   -3.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8868    1.4725   -4.6017 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2809    0.8949   -2.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4625    0.4915   -1.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6774    0.3160   -0.8814 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3444    0.2422   -0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4765   -0.1553    0.5874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9648   -0.2832    3.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4963   -1.9508    2.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6917   -0.6435    3.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435   -0.4691    1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5325    0.6320   -1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876    0.6419   -2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4997   -1.1999    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697   -1.3507    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1237    0.0715   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0335    0.2441    0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8758    1.5655    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6168   -0.7577    3.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3008   -1.1295    2.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8897   -2.0873    1.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2049    1.1754   -1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187    1.3807   -1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9807    0.9435   -2.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1898    1.0840   -3.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 12 16  1  0
 16 17  2  0
  4 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26  2  1  0
 17  9  1  0
 25 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  5 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 22 44  1  0
M  END


  Mrv1652309112100482D          

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   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 O   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
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    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
   -1.4289   -4.1250    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
   -2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  7 25  1  0  0  0  0
  5 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245742

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C1=CC=C(NC(=O)NC2=CC(C)=NC3=C(F)C=C(F)C=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18F2N4O/c1-11-8-17(15-9-12(20)10-16(21)18(15)22-11)24-19(26)23-13-4-6-14(7-5-13)25(2)3/h4-10H,1-3H3,(H2,22,23,24,26)

> <INCHI_KEY>
JTARFZSNUAGHRB-UHFFFAOYSA-N

> <FORMULA>
C19H18F2N4O

> <MOLECULAR_WEIGHT>
356.377

> <EXACT_MASS>
356.144867542

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.78762955913774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(6,8-difluoro-2-methylquinolin-4-yl)-1-[4-(dimethylamino)phenyl]urea

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
3.8011277166666666

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.437241536972625

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.26976259615254

> <JCHEM_PKA_STRONGEST_BASIC>
4.492390521809805

> <JCHEM_POLAR_SURFACE_AREA>
57.260000000000005

> <JCHEM_REFRACTIVITY>
99.42699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(6,8-difluoro-2-methylquinolin-4-yl)-1-[4-(dimethylamino)phenyl]urea

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245742
     RDKit          3D
N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea
 44 46  0  0  0  0  0  0  0  0999 V2000
   -4.6492   -0.8570    2.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4547   -0.4143    1.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582   -0.2627    0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9293    0.1418   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627    0.3196   -0.9779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417    0.0972   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3982   -0.2745    0.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7802    0.3160   -1.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    0.1250   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821   -0.6445    0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953   -0.7429    1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6672   -0.1114    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9723   -0.2370    1.0880 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0566    0.4510    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2201   -1.0437    2.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846    0.6587   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255    0.7867   -1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0544    0.3984   -1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9320    0.8063   -2.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0488    1.0679   -3.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8868    1.4725   -4.6017 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2809    0.8949   -2.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4625    0.4915   -1.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6774    0.3160   -0.8814 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3444    0.2422   -0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4765   -0.1553    0.5874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9648   -0.2832    3.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4963   -1.9508    2.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6917   -0.6435    3.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435   -0.4691    1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5325    0.6320   -1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876    0.6419   -2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4997   -1.1999    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697   -1.3507    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1237    0.0715   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0335    0.2441    0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8758    1.5655    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6168   -0.7577    3.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3008   -1.1295    2.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8897   -2.0873    1.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2049    1.1754   -1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187    1.3807   -1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9807    0.9435   -2.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1898    1.0840   -3.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 12 16  1  0
 16 17  2  0
  4 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26  2  1  0
 17  9  1  0
 25 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  5 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 22 44  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   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -4.001 -10.010   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   25  F   UNK     0       8.002  -3.080   0.000  0.00  0.00           F+0
HETATM   26  F   UNK     0       5.335   1.540   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6   26                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   25                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    2                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    7                                                            
CONECT   26    5                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0245742
HETATM    1  C1  UNL     1      -4.649  -0.857   2.809  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.455  -0.414   1.397  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.158  -0.263   0.896  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.929   0.142  -0.394  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.663   0.320  -0.978  1.00  0.00           N  
HETATM    6  C5  UNL     1      -0.442   0.097  -0.288  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.398  -0.275   0.895  1.00  0.00           O  
HETATM    8  N2  UNL     1       0.780   0.316  -1.001  1.00  0.00           N  
HETATM    9  C6  UNL     1       2.052   0.125  -0.444  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.282  -0.645   0.661  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.595  -0.743   1.144  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.667  -0.111   0.571  1.00  0.00           C  
HETATM   13  N3  UNL     1       5.972  -0.237   1.088  1.00  0.00           N  
HETATM   14  C10 UNL     1       7.057   0.451   0.441  1.00  0.00           C  
HETATM   15  C11 UNL     1       6.220  -1.044   2.250  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.385   0.659  -0.551  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.126   0.787  -1.059  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.054   0.398  -1.195  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.932   0.806  -2.495  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.049   1.068  -3.312  1.00  0.00           C  
HETATM   21  F1  UNL     1      -4.887   1.473  -4.602  1.00  0.00           F  
HETATM   22  C17 UNL     1      -6.281   0.895  -2.743  1.00  0.00           C  
HETATM   23  C18 UNL     1      -6.463   0.492  -1.457  1.00  0.00           C  
HETATM   24  F2  UNL     1      -7.677   0.316  -0.881  1.00  0.00           F  
HETATM   25  C19 UNL     1      -5.344   0.242  -0.680  1.00  0.00           C  
HETATM   26  N4  UNL     1      -5.476  -0.155   0.587  1.00  0.00           N  
HETATM   27  H1  UNL     1      -3.965  -0.283   3.468  1.00  0.00           H  
HETATM   28  H2  UNL     1      -4.496  -1.951   2.890  1.00  0.00           H  
HETATM   29  H3  UNL     1      -5.692  -0.643   3.116  1.00  0.00           H  
HETATM   30  H4  UNL     1      -2.344  -0.469   1.542  1.00  0.00           H  
HETATM   31  H5  UNL     1      -1.532   0.632  -1.974  1.00  0.00           H  
HETATM   32  H6  UNL     1       0.688   0.642  -2.016  1.00  0.00           H  
HETATM   33  H7  UNL     1       1.500  -1.200   1.179  1.00  0.00           H  
HETATM   34  H8  UNL     1       3.770  -1.351   2.016  1.00  0.00           H  
HETATM   35  H9  UNL     1       7.124   0.071  -0.599  1.00  0.00           H  
HETATM   36  H10 UNL     1       8.033   0.244   0.945  1.00  0.00           H  
HETATM   37  H11 UNL     1       6.876   1.565   0.409  1.00  0.00           H  
HETATM   38  H12 UNL     1       5.617  -0.758   3.132  1.00  0.00           H  
HETATM   39  H13 UNL     1       7.301  -1.129   2.475  1.00  0.00           H  
HETATM   40  H14 UNL     1       5.890  -2.087   1.991  1.00  0.00           H  
HETATM   41  H15 UNL     1       5.205   1.175  -1.035  1.00  0.00           H  
HETATM   42  H16 UNL     1       2.919   1.381  -1.921  1.00  0.00           H  
HETATM   43  H17 UNL     1      -2.981   0.943  -2.945  1.00  0.00           H  
HETATM   44  H18 UNL     1      -7.190   1.084  -3.333  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3   26
CONECT    3    4   30
CONECT    4    5   18   18
CONECT    5    6   31
CONECT    6    7    7    8
CONECT    8    9   32
CONECT    9   10   10   17
CONECT   10   11   33
CONECT   11   12   12   34
CONECT   12   13   16
CONECT   13   14   15
CONECT   14   35   36   37
CONECT   15   38   39   40
CONECT   16   17   17   41
CONECT   17   42
CONECT   18   19   25
CONECT   19   20   20   43
CONECT   20   21   22
CONECT   22   23   23   44
CONECT   23   24   25
CONECT   25   26   26
END

HMDB0245742
     RDKit          3D
N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea
 44 46  0  0  0  0  0  0  0  0999 V2000
   -4.6492   -0.8570    2.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4547   -0.4143    1.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582   -0.2627    0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9293    0.1418   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627    0.3196   -0.9779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417    0.0972   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3982   -0.2745    0.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7802    0.3160   -1.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    0.1250   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821   -0.6445    0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953   -0.7429    1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6672   -0.1114    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9723   -0.2370    1.0880 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0566    0.4510    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2201   -1.0437    2.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846    0.6587   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255    0.7867   -1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0544    0.3984   -1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9320    0.8063   -2.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0488    1.0679   -3.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8868    1.4725   -4.6017 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2809    0.8949   -2.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4625    0.4915   -1.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6774    0.3160   -0.8814 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3444    0.2422   -0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4765   -0.1553    0.5874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9648   -0.2832    3.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4963   -1.9508    2.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6917   -0.6435    3.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435   -0.4691    1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5325    0.6320   -1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876    0.6419   -2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4997   -1.1999    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697   -1.3507    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1237    0.0715   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0335    0.2441    0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8758    1.5655    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6168   -0.7577    3.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3008   -1.1295    2.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8897   -2.0873    1.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2049    1.1754   -1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187    1.3807   -1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9807    0.9435   -2.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1898    1.0840   -3.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 12 16  1  0
 16 17  2  0
  4 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26  2  1  0
 17  9  1  0
 25 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  5 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 22 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₁₈F₂N₄O

Average Molecular Weight

356.377

Monoisotopic Molecular Weight

356.144867542

IUPAC Name

3-(6,8-difluoro-2-methylquinolin-4-yl)-1-[4-(dimethylamino)phenyl]urea

Traditional Name

3-(6,8-difluoro-2-methylquinolin-4-yl)-1-[4-(dimethylamino)phenyl]urea

CAS Registry Number

Not Available

SMILES

CN(C)C1=CC=C(NC(=O)NC2=CC(C)=NC3=C(F)C=C(F)C=C23)C=C1

InChI Identifier

InChI=1S/C19H18F2N4O/c1-11-8-17(15-9-12(20)10-16(21)18(15)22-11)24-19(26)23-13-4-6-14(7-5-13)25(2)3/h4-10H,1-3H3,(H2,22,23,24,26)

InChI Key

JTARFZSNUAGHRB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as haloquinolines. Haloquinolines are compounds containing a quinoline moiety, which is substituted at one or more ring positions by n halogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Haloquinolines

Direct Parent

Haloquinolines

Alternative Parents

Substituents

Haloquinoline
N-phenylurea
Tertiary aliphatic/aromatic amine
Aniline or substituted anilines
Dialkylarylamine
Methylpyridine
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Pyridine
Benzenoid
Heteroaromatic compound
Carbonic acid derivative
Tertiary amine
Urea
Azacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Amine
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.87	ALOGPS
logP	3.8	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	11.27	ChemAxon
pKa (Strongest Basic)	4.49	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.26 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	99.43 m³·mol⁻¹	ChemAxon
Polarizability	34.79 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	220.832	30932474
DeepCCS	[M+Na]+	196.06	30932474
AllCCS	[M+H]+	184.3	32859911
AllCCS	[M+H-H2O]+	181.1	32859911
AllCCS	[M+NH4]+	187.2	32859911
AllCCS	[M+Na]+	188.0	32859911
AllCCS	[M-H]-	184.9	32859911
AllCCS	[M+Na-2H]-	184.2	32859911
AllCCS	[M+HCOO]-	183.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea	CN(C)C1=CC=C(NC(=O)NC2=CC(C)=NC3=C(F)C=C(F)C=C23)C=C1	3865.0	Standard polar	33892256
N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea	CN(C)C1=CC=C(NC(=O)NC2=CC(C)=NC3=C(F)C=C(F)C=C23)C=C1	2888.1	Standard non polar	33892256
N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea	CN(C)C1=CC=C(NC(=O)NC2=CC(C)=NC3=C(F)C=C(F)C=C23)C=C1	3405.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea,1TMS,isomer #1	CC1=CC(NC(=O)N(C2=CC=C(N(C)C)C=C2)[Si](C)(C)C)=C2C=C(F)C=C(F)C2=N1	3110.2	Semi standard non polar	33892256
N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea,1TMS,isomer #1	CC1=CC(NC(=O)N(C2=CC=C(N(C)C)C=C2)[Si](C)(C)C)=C2C=C(F)C=C(F)C2=N1	2713.7	Standard non polar	33892256
N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea,1TMS,isomer #1	CC1=CC(NC(=O)N(C2=CC=C(N(C)C)C=C2)[Si](C)(C)C)=C2C=C(F)C=C(F)C2=N1	3705.1	Standard polar	33892256
N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea,1TMS,isomer #2	CC1=CC(N(C(=O)NC2=CC=C(N(C)C)C=C2)[Si](C)(C)C)=C2C=C(F)C=C(F)C2=N1	3133.5	Semi standard non polar	33892256
N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea,1TMS,isomer #2	CC1=CC(N(C(=O)NC2=CC=C(N(C)C)C=C2)[Si](C)(C)C)=C2C=C(F)C=C(F)C2=N1	2707.3	Standard non polar	33892256
N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea,1TMS,isomer #2	CC1=CC(N(C(=O)NC2=CC=C(N(C)C)C=C2)[Si](C)(C)C)=C2C=C(F)C=C(F)C2=N1	3675.8	Standard polar	33892256
N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea,2TMS,isomer #1	CC1=CC(N(C(=O)N(C2=CC=C(N(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)=C2C=C(F)C=C(F)C2=N1	2911.6	Semi standard non polar	33892256
N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea,2TMS,isomer #1	CC1=CC(N(C(=O)N(C2=CC=C(N(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)=C2C=C(F)C=C(F)C2=N1	2774.8	Standard non polar	33892256
N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea,2TMS,isomer #1	CC1=CC(N(C(=O)N(C2=CC=C(N(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)=C2C=C(F)C=C(F)C2=N1	3311.0	Standard polar	33892256
N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea,1TBDMS,isomer #1	CC1=CC(NC(=O)N(C2=CC=C(N(C)C)C=C2)[Si](C)(C)C(C)(C)C)=C2C=C(F)C=C(F)C2=N1	3352.3	Semi standard non polar	33892256
N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea,1TBDMS,isomer #1	CC1=CC(NC(=O)N(C2=CC=C(N(C)C)C=C2)[Si](C)(C)C(C)(C)C)=C2C=C(F)C=C(F)C2=N1	2939.0	Standard non polar	33892256
N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea,1TBDMS,isomer #1	CC1=CC(NC(=O)N(C2=CC=C(N(C)C)C=C2)[Si](C)(C)C(C)(C)C)=C2C=C(F)C=C(F)C2=N1	3744.5	Standard polar	33892256
N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea,1TBDMS,isomer #2	CC1=CC(N(C(=O)NC2=CC=C(N(C)C)C=C2)[Si](C)(C)C(C)(C)C)=C2C=C(F)C=C(F)C2=N1	3370.8	Semi standard non polar	33892256
N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea,1TBDMS,isomer #2	CC1=CC(N(C(=O)NC2=CC=C(N(C)C)C=C2)[Si](C)(C)C(C)(C)C)=C2C=C(F)C=C(F)C2=N1	2942.0	Standard non polar	33892256
N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea,1TBDMS,isomer #2	CC1=CC(N(C(=O)NC2=CC=C(N(C)C)C=C2)[Si](C)(C)C(C)(C)C)=C2C=C(F)C=C(F)C2=N1	3713.8	Standard polar	33892256
N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea,2TBDMS,isomer #1	CC1=CC(N(C(=O)N(C2=CC=C(N(C)C)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=C(F)C=C(F)C2=N1	3417.7	Semi standard non polar	33892256
N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea,2TBDMS,isomer #1	CC1=CC(N(C(=O)N(C2=CC=C(N(C)C)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=C(F)C=C(F)C2=N1	3156.8	Standard non polar	33892256
N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea,2TBDMS,isomer #1	CC1=CC(N(C(=O)N(C2=CC=C(N(C)C)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=C(F)C=C(F)C2=N1	3480.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea GC-MS (Non-derivatized) - 70eV, Positive	splash10-002o-0902000000-67d77363ef67466585a0	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea 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 - N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea 10V, Positive-QTOF	splash10-0a4i-0109000000-c581c53d64ce17cc4b58	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea 20V, Positive-QTOF	splash10-05br-0912000000-37d8537f6a4e4a15627e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea 40V, Positive-QTOF	splash10-0fi0-0891000000-78370abd5e6ea5f1772e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea 10V, Negative-QTOF	splash10-0a4i-0309000000-5982bdc2481453a64166	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea 20V, Negative-QTOF	splash10-05mo-1955000000-b848ff4180912e2b74fa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea 40V, Negative-QTOF	splash10-0006-0900000000-bfd5b2e5e7936bf41bbb	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

3536200

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4331799

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 N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea (HMDB0245742)

MOL for HMDB0245742 (N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea)

3D MOL for HMDB0245742 (N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea)

3D SDF for HMDB0245742 (N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea)

3D-SDF for HMDB0245742 (N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea)

PDB for HMDB0245742 (N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea)

3D PDB for HMDB0245742 (N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea)

SMILES for HMDB0245742 (N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea)

INCHI for HMDB0245742 (N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea)

Structure for HMDB0245742 (N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea)

3D Structure for HMDB0245742 (N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra