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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:41:44 UTC

Update Date

2021-09-26 23:07:17 UTC

HMDB ID

HMDB0253823

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea

Description

1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea, also known as KRN 633, belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. Based on a literature review very few articles have been published on 1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(2-chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea 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


  Mrv1652309112114422D          

 29 31  0  0  0  0            999 V2000
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 Cl  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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 15 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
  9 29  1  0  0  0  0
M  END

HMDB0253823
     RDKit          3D
1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea
 50 52  0  0  0  0  0  0  0  0999 V2000
    7.7621   -0.4233    1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6591   -0.6872    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5594    0.5994   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4057    1.3395   -0.0990 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0936    0.7571   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0184   -0.3567   -0.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100    1.5545    0.1561 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    1.1383    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2098   -0.0283   -0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444   -0.3478   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    0.4952   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701    0.2759   -0.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096   -0.8071   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827   -1.8958   -1.1575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679   -2.9443   -1.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6052   -2.9168   -1.5229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2319   -1.8562   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6310   -1.8458   -0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3040   -0.7928   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6608   -0.7036   -0.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5904   -1.6596   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5312    0.2690    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1799    1.3533    0.7060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4112    2.4365    1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1634    0.2671    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049   -0.7942   -0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578    1.7029    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6849    2.0110    0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082    3.5504    1.2333 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7523   -0.5350    2.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5139   -1.1022    2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0856    0.6248    1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6057   -1.2082   -0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8446   -1.3622   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5422    0.3713   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4663    1.2162   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5060    2.2974    0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2203    2.4978    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121   -0.7476   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5688   -1.2878   -0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439   -3.8029   -2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1750   -2.6811   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9944   -2.2870    0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4778   -1.1174   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1676   -2.2421   -1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1010    3.1065    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8838    2.9690    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6469    2.1073    1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5534    1.1010    0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    2.3918    0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  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  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 11 27  1  0
 27 28  2  0
 28 29  1  0
 28  8  1  0
 26 13  1  0
 26 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  7 38  1  0
  9 39  1  0
 10 40  1  0
 15 41  1  0
 18 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 27 50  1  0
M  END


  Mrv1652309112114422D          

 29 31  0  0  0  0            999 V2000
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 Cl  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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 15 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
  9 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253823

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCNC(=O)NC1=C(Cl)C=C(OC2=NC=NC3=CC(OC)=C(OC)C=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21ClN4O4/c1-4-7-22-20(26)25-15-6-5-12(8-14(15)21)29-19-13-9-17(27-2)18(28-3)10-16(13)23-11-24-19/h5-6,8-11H,4,7H2,1-3H3,(H2,22,25,26)

> <INCHI_KEY>
VPBYZLCHOKSGRX-UHFFFAOYSA-N

> <FORMULA>
C20H21ClN4O4

> <MOLECULAR_WEIGHT>
416.86

> <EXACT_MASS>
416.1251329

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
42.75534263611452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)oxy]phenyl}-3-propylurea

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.815680645333334

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.390476626451743

> <JCHEM_PKA_STRONGEST_BASIC>
2.579321077250656

> <JCHEM_POLAR_SURFACE_AREA>
94.60000000000001

> <JCHEM_REFRACTIVITY>
110.79499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)oxy]phenyl}-3-propylurea

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253823
     RDKit          3D
1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea
 50 52  0  0  0  0  0  0  0  0999 V2000
    7.7621   -0.4233    1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6591   -0.6872    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5594    0.5994   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4057    1.3395   -0.0990 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0936    0.7571   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0184   -0.3567   -0.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100    1.5545    0.1561 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    1.1383    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2098   -0.0283   -0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444   -0.3478   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    0.4952   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701    0.2759   -0.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096   -0.8071   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827   -1.8958   -1.1575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679   -2.9443   -1.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6052   -2.9168   -1.5229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2319   -1.8562   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6310   -1.8458   -0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3040   -0.7928   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6608   -0.7036   -0.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5904   -1.6596   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5312    0.2690    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1799    1.3533    0.7060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4112    2.4365    1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1634    0.2671    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049   -0.7942   -0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578    1.7029    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6849    2.0110    0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082    3.5504    1.2333 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7523   -0.5350    2.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5139   -1.1022    2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0856    0.6248    1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6057   -1.2082   -0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8446   -1.3622   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5422    0.3713   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4663    1.2162   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5060    2.2974    0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2203    2.4978    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121   -0.7476   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5688   -1.2878   -0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439   -3.8029   -2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1750   -2.6811   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9944   -2.2870    0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4778   -1.1174   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1676   -2.2421   -1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1010    3.1065    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8838    2.9690    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6469    2.1073    1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5534    1.1010    0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    2.3918    0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  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  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 11 27  1  0
 27 28  2  0
 28 29  1  0
 28  8  1  0
 26 13  1  0
 26 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  7 38  1  0
  9 39  1  0
 10 40  1  0
 15 41  1  0
 18 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 27 50  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      14.670  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      18.672  -3.080   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      20.005  -3.850   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      20.005  -5.390   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      21.339  -3.080   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.340  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.006  -6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      26.674  -6.160   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      28.007  -5.390   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      28.007  -3.850   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      29.341  -3.080   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      30.675  -3.850   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      30.675  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.008  -6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      32.008  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      30.675  -8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.341  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.341  -6.160   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      30.675 -10.010   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      29.341 -10.780   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      33.342  -8.470   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      34.676  -7.700   0.000  0.00  0.00           C+0
HETATM   29 Cl   UNK     0      24.006  -1.540   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   29                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19   15                                                  
CONECT   25   22   26                                                       
CONECT   26   25                                                            
CONECT   27   21   28                                                       
CONECT   28   27                                                            
CONECT   29    9                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0253823
HETATM    1  C1  UNL     1       7.762  -0.423   1.739  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.659  -0.687   0.239  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.559   0.599  -0.519  1.00  0.00           C  
HETATM    4  N1  UNL     1       6.406   1.340  -0.099  1.00  0.00           N  
HETATM    5  C4  UNL     1       5.094   0.757  -0.297  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.018  -0.357  -0.829  1.00  0.00           O  
HETATM    7  N2  UNL     1       4.010   1.555   0.156  1.00  0.00           N  
HETATM    8  C5  UNL     1       2.676   1.138   0.040  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.210  -0.028  -0.494  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.844  -0.348  -0.562  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.119   0.495  -0.094  1.00  0.00           C  
HETATM   12  O2  UNL     1      -1.470   0.276  -0.114  1.00  0.00           O  
HETATM   13  C9  UNL     1      -2.110  -0.807  -0.598  1.00  0.00           C  
HETATM   14  N3  UNL     1      -1.583  -1.896  -1.158  1.00  0.00           N  
HETATM   15  C10 UNL     1      -2.268  -2.944  -1.621  1.00  0.00           C  
HETATM   16  N4  UNL     1      -3.605  -2.917  -1.523  1.00  0.00           N  
HETATM   17  C11 UNL     1      -4.232  -1.856  -0.970  1.00  0.00           C  
HETATM   18  C12 UNL     1      -5.631  -1.846  -0.876  1.00  0.00           C  
HETATM   19  C13 UNL     1      -6.304  -0.793  -0.324  1.00  0.00           C  
HETATM   20  O3  UNL     1      -7.661  -0.704  -0.195  1.00  0.00           O  
HETATM   21  C14 UNL     1      -8.590  -1.660  -0.598  1.00  0.00           C  
HETATM   22  C15 UNL     1      -5.531   0.269   0.140  1.00  0.00           C  
HETATM   23  O4  UNL     1      -6.180   1.353   0.706  1.00  0.00           O  
HETATM   24  C16 UNL     1      -5.411   2.436   1.181  1.00  0.00           C  
HETATM   25  C17 UNL     1      -4.163   0.267   0.053  1.00  0.00           C  
HETATM   26  C18 UNL     1      -3.505  -0.794  -0.503  1.00  0.00           C  
HETATM   27  C19 UNL     1       0.358   1.703   0.459  1.00  0.00           C  
HETATM   28  C20 UNL     1       1.685   2.011   0.523  1.00  0.00           C  
HETATM   29 CL1  UNL     1       2.208   3.550   1.233  1.00  0.00          CL  
HETATM   30  H1  UNL     1       6.752  -0.535   2.176  1.00  0.00           H  
HETATM   31  H2  UNL     1       8.514  -1.102   2.161  1.00  0.00           H  
HETATM   32  H3  UNL     1       8.086   0.625   1.865  1.00  0.00           H  
HETATM   33  H4  UNL     1       8.606  -1.208  -0.104  1.00  0.00           H  
HETATM   34  H5  UNL     1       6.845  -1.362  -0.028  1.00  0.00           H  
HETATM   35  H6  UNL     1       7.542   0.371  -1.614  1.00  0.00           H  
HETATM   36  H7  UNL     1       8.466   1.216  -0.294  1.00  0.00           H  
HETATM   37  H8  UNL     1       6.506   2.297   0.350  1.00  0.00           H  
HETATM   38  H9  UNL     1       4.220   2.498   0.597  1.00  0.00           H  
HETATM   39  H10 UNL     1       2.912  -0.748  -0.885  1.00  0.00           H  
HETATM   40  H11 UNL     1       0.569  -1.288  -0.998  1.00  0.00           H  
HETATM   41  H12 UNL     1      -1.744  -3.803  -2.070  1.00  0.00           H  
HETATM   42  H13 UNL     1      -6.175  -2.681  -1.246  1.00  0.00           H  
HETATM   43  H14 UNL     1      -8.994  -2.287   0.207  1.00  0.00           H  
HETATM   44  H15 UNL     1      -9.478  -1.117  -1.039  1.00  0.00           H  
HETATM   45  H16 UNL     1      -8.168  -2.242  -1.446  1.00  0.00           H  
HETATM   46  H17 UNL     1      -6.101   3.107   1.731  1.00  0.00           H  
HETATM   47  H18 UNL     1      -4.884   2.969   0.379  1.00  0.00           H  
HETATM   48  H19 UNL     1      -4.647   2.107   1.941  1.00  0.00           H  
HETATM   49  H20 UNL     1      -3.553   1.101   0.417  1.00  0.00           H  
HETATM   50  H21 UNL     1      -0.400   2.392   0.839  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4   35   36
CONECT    4    5   37
CONECT    5    6    6    7
CONECT    7    8   38
CONECT    8    9    9   28
CONECT    9   10   39
CONECT   10   11   11   40
CONECT   11   12   27
CONECT   12   13
CONECT   13   14   14   26
CONECT   14   15
CONECT   15   16   16   41
CONECT   16   17
CONECT   17   18   18   26
CONECT   18   19   42
CONECT   19   20   22   22
CONECT   20   21
CONECT   21   43   44   45
CONECT   22   23   25
CONECT   23   24
CONECT   24   46   47   48
CONECT   25   26   26   49
CONECT   27   28   28   50
CONECT   28   29
END

HMDB0253823
     RDKit          3D
1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea
 50 52  0  0  0  0  0  0  0  0999 V2000
    7.7621   -0.4233    1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6591   -0.6872    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5594    0.5994   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4057    1.3395   -0.0990 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0936    0.7571   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0184   -0.3567   -0.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100    1.5545    0.1561 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    1.1383    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2098   -0.0283   -0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444   -0.3478   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    0.4952   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701    0.2759   -0.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096   -0.8071   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827   -1.8958   -1.1575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679   -2.9443   -1.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6052   -2.9168   -1.5229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2319   -1.8562   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6310   -1.8458   -0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3040   -0.7928   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6608   -0.7036   -0.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5904   -1.6596   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5312    0.2690    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1799    1.3533    0.7060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4112    2.4365    1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1634    0.2671    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049   -0.7942   -0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578    1.7029    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6849    2.0110    0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082    3.5504    1.2333 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7523   -0.5350    2.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5139   -1.1022    2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0856    0.6248    1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6057   -1.2082   -0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8446   -1.3622   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5422    0.3713   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4663    1.2162   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5060    2.2974    0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2203    2.4978    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121   -0.7476   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5688   -1.2878   -0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439   -3.8029   -2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1750   -2.6811   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9944   -2.2870    0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4778   -1.1174   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1676   -2.2421   -1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1010    3.1065    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8838    2.9690    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6469    2.1073    1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5534    1.1010    0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    2.3918    0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  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  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 11 27  1  0
 27 28  2  0
 28 29  1  0
 28  8  1  0
 26 13  1  0
 26 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  7 38  1  0
  9 39  1  0
 10 40  1  0
 15 41  1  0
 18 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 27 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
KRN 633	MeSH
N-(2-Chloro-4-((6,7-dimethoxy-4-quinazolinyl)oxy)phenyl)-n'-propylurea	MeSH

Chemical Formula

C₂₀H₂₁ClN₄O₄

Average Molecular Weight

416.86

Monoisotopic Molecular Weight

416.1251329

IUPAC Name

1-{2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)oxy]phenyl}-3-propylurea

Traditional Name

1-{2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)oxy]phenyl}-3-propylurea

CAS Registry Number

Not Available

SMILES

CCCNC(=O)NC1=C(Cl)C=C(OC2=NC=NC3=CC(OC)=C(OC)C=C23)C=C1

InChI Identifier

InChI=1S/C20H21ClN4O4/c1-4-7-22-20(26)25-15-6-5-12(8-14(15)21)29-19-13-9-17(27-2)18(28-3)10-16(13)23-11-24-19/h5-6,8-11H,4,7H2,1-3H3,(H2,22,25,26)

InChI Key

VPBYZLCHOKSGRX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Diarylethers

Alternative Parents

Substituents

Diaryl ether
N-phenylurea
Quinazoline
Phenoxy compound
Anisole
Phenol ether
Alkyl aryl ether
Halobenzene
Chlorobenzene
Aryl chloride
Benzenoid
Pyrimidine
Aryl halide
Monocyclic benzene moiety
Heteroaromatic compound
Urea
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Organohalogen compound
Carbonyl group
Organochloride
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
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	3.48	ALOGPS
logP	3.82	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.39	ChemAxon
pKa (Strongest Basic)	2.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	110.8 m³·mol⁻¹	ChemAxon
Polarizability	42.76 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-2H]-	227.859	30932474
DeepCCS	[M+Na]+	203.087	30932474
AllCCS	[M+H]+	196.6	32859911
AllCCS	[M+H-H2O]+	194.2	32859911
AllCCS	[M+NH4]+	198.8	32859911
AllCCS	[M+Na]+	199.4	32859911
AllCCS	[M-H]-	195.7	32859911
AllCCS	[M+Na-2H]-	195.8	32859911
AllCCS	[M+HCOO]-	196.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea	CCCNC(=O)NC1=C(Cl)C=C(OC2=NC=NC3=CC(OC)=C(OC)C=C23)C=C1	4763.6	Standard polar	33892256
1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea	CCCNC(=O)NC1=C(Cl)C=C(OC2=NC=NC3=CC(OC)=C(OC)C=C23)C=C1	3105.2	Standard non polar	33892256
1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea	CCCNC(=O)NC1=C(Cl)C=C(OC2=NC=NC3=CC(OC)=C(OC)C=C23)C=C1	3792.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea,1TMS,isomer #1	CCCN(C(=O)NC1=CC=C(OC2=NC=NC3=CC(OC)=C(OC)C=C23)C=C1Cl)[Si](C)(C)C	3560.3	Semi standard non polar	33892256
1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea,1TMS,isomer #1	CCCN(C(=O)NC1=CC=C(OC2=NC=NC3=CC(OC)=C(OC)C=C23)C=C1Cl)[Si](C)(C)C	3385.2	Standard non polar	33892256
1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea,1TMS,isomer #1	CCCN(C(=O)NC1=CC=C(OC2=NC=NC3=CC(OC)=C(OC)C=C23)C=C1Cl)[Si](C)(C)C	5245.4	Standard polar	33892256
1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea,1TMS,isomer #2	CCCNC(=O)N(C1=CC=C(OC2=NC=NC3=CC(OC)=C(OC)C=C23)C=C1Cl)[Si](C)(C)C	3383.8	Semi standard non polar	33892256
1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea,1TMS,isomer #2	CCCNC(=O)N(C1=CC=C(OC2=NC=NC3=CC(OC)=C(OC)C=C23)C=C1Cl)[Si](C)(C)C	3376.9	Standard non polar	33892256
1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea,1TMS,isomer #2	CCCNC(=O)N(C1=CC=C(OC2=NC=NC3=CC(OC)=C(OC)C=C23)C=C1Cl)[Si](C)(C)C	4874.5	Standard polar	33892256
1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea,2TMS,isomer #1	CCCN(C(=O)N(C1=CC=C(OC2=NC=NC3=CC(OC)=C(OC)C=C23)C=C1Cl)[Si](C)(C)C)[Si](C)(C)C	3299.5	Semi standard non polar	33892256
1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea,2TMS,isomer #1	CCCN(C(=O)N(C1=CC=C(OC2=NC=NC3=CC(OC)=C(OC)C=C23)C=C1Cl)[Si](C)(C)C)[Si](C)(C)C	3351.9	Standard non polar	33892256
1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea,2TMS,isomer #1	CCCN(C(=O)N(C1=CC=C(OC2=NC=NC3=CC(OC)=C(OC)C=C23)C=C1Cl)[Si](C)(C)C)[Si](C)(C)C	4520.3	Standard polar	33892256
1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea,1TBDMS,isomer #1	CCCN(C(=O)NC1=CC=C(OC2=NC=NC3=CC(OC)=C(OC)C=C23)C=C1Cl)[Si](C)(C)C(C)(C)C	3767.7	Semi standard non polar	33892256
1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea,1TBDMS,isomer #1	CCCN(C(=O)NC1=CC=C(OC2=NC=NC3=CC(OC)=C(OC)C=C23)C=C1Cl)[Si](C)(C)C(C)(C)C	3567.2	Standard non polar	33892256
1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea,1TBDMS,isomer #1	CCCN(C(=O)NC1=CC=C(OC2=NC=NC3=CC(OC)=C(OC)C=C23)C=C1Cl)[Si](C)(C)C(C)(C)C	5120.4	Standard polar	33892256
1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea,1TBDMS,isomer #2	CCCNC(=O)N(C1=CC=C(OC2=NC=NC3=CC(OC)=C(OC)C=C23)C=C1Cl)[Si](C)(C)C(C)(C)C	3594.7	Semi standard non polar	33892256
1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea,1TBDMS,isomer #2	CCCNC(=O)N(C1=CC=C(OC2=NC=NC3=CC(OC)=C(OC)C=C23)C=C1Cl)[Si](C)(C)C(C)(C)C	3587.6	Standard non polar	33892256
1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea,1TBDMS,isomer #2	CCCNC(=O)N(C1=CC=C(OC2=NC=NC3=CC(OC)=C(OC)C=C23)C=C1Cl)[Si](C)(C)C(C)(C)C	4816.6	Standard polar	33892256
1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea,2TBDMS,isomer #1	CCCN(C(=O)N(C1=CC=C(OC2=NC=NC3=CC(OC)=C(OC)C=C23)C=C1Cl)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3775.9	Semi standard non polar	33892256
1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea,2TBDMS,isomer #1	CCCN(C(=O)N(C1=CC=C(OC2=NC=NC3=CC(OC)=C(OC)C=C23)C=C1Cl)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3723.4	Standard non polar	33892256
1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea,2TBDMS,isomer #1	CCCN(C(=O)N(C1=CC=C(OC2=NC=NC3=CC(OC)=C(OC)C=C23)C=C1Cl)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4527.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kar-5709000000-0838395e89dbf29b9cb3	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

7828211

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9549295

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 1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea (HMDB0253823)

MOL for HMDB0253823 (1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea)

3D MOL for HMDB0253823 (1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea)

3D SDF for HMDB0253823 (1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea)

3D-SDF for HMDB0253823 (1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea)

PDB for HMDB0253823 (1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea)

3D PDB for HMDB0253823 (1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea)

SMILES for HMDB0253823 (1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea)

INCHI for HMDB0253823 (1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea)

Structure for HMDB0253823 (1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea)

3D Structure for HMDB0253823 (1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra