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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:50:30 UTC

Update Date

2021-09-26 22:56:08 UTC

HMDB ID

HMDB0246828

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-Methylurapidil

Description

5-Methylurapidil belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Based on a literature review a significant number of articles have been published on 5-Methylurapidil. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-methylurapidil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-Methylurapidil 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


  Mrv1652309112101502D          

 29 31  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   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 N   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 N   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   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 N   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 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
    3.5724   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   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  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
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

HMDB0246828
     RDKit          3D
5-Methylurapidil
 60 62  0  0  0  0  0  0  0  0999 V2000
    6.9134   -1.3091   -1.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7913   -0.7006   -0.8383 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8276   -0.1544    0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0083   -0.1886    1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0498    0.3538    2.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9247    0.9409    2.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    0.9516    2.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744    0.4217    0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843    0.4449    0.2222 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871   -0.7612   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964   -1.0658    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7583    0.0178    0.0402 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389    0.0415   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583    0.8482   -1.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027    0.0025   -0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0986    0.5717   -0.9175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3017    0.1040   -0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4213    0.9608   -0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2737    2.2637   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6171    0.5359   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6211    1.2813   -0.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7750   -0.6294    0.6017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0761   -1.0458    1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6931   -1.3896    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8324   -2.4883    1.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4539   -1.0623    0.2612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3789   -2.0132    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712    1.2741    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653    1.6055    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8064   -0.6796   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060   -1.5433   -2.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1027   -2.2919   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8869   -0.6411    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9762    0.3150    2.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745    1.3730    3.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8975    1.4030    2.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115   -1.6012   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158   -0.6283   -1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548   -1.9822   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085   -1.1393    1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153    0.5880   -1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347   -0.9753   -1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494    0.8128   -2.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366    1.8263   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772   -1.0247   -1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    0.1084    0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205    1.4939   -1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5684    2.9476   -0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2926    2.6822   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9288    1.9939   -2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8899   -1.5656    2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7515   -0.1905    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4733   -1.7741    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871   -1.6504    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165   -2.8663    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1852   -2.4748   -0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980    2.0797    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    1.2466    1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0190    2.4930    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931    1.8539   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 12 28  1  0
 28 29  1  0
  8  3  1  0
 29  9  1  0
 26 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 19 48  1  0
 19 49  1  0
 19 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 29 59  1  0
 29 60  1  0
M  END


  Mrv1652309112101502D          

 29 31  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   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 N   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 N   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   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 N   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 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
    3.5724   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   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  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
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246828

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1N1CCN(CCCNC2=C(C)C(=O)N(C)C(=O)N2C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H31N5O3/c1-16-19(23(2)21(28)24(3)20(16)27)22-10-7-11-25-12-14-26(15-13-25)17-8-5-6-9-18(17)29-4/h5-6,8-9,22H,7,10-15H2,1-4H3

> <INCHI_KEY>
HIHZDNKKIUQQSC-UHFFFAOYSA-N

> <FORMULA>
C21H31N5O3

> <MOLECULAR_WEIGHT>
401.511

> <EXACT_MASS>
401.242689878

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
45.54435763875151

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-({3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl}amino)-1,3,5-trimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.578165454333333

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.813628143684514

> <JCHEM_POLAR_SURFACE_AREA>
68.36000000000001

> <JCHEM_REFRACTIVITY>
123.7267

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl}amino)-1,3,5-trimethylpyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246828
     RDKit          3D
5-Methylurapidil
 60 62  0  0  0  0  0  0  0  0999 V2000
    6.9134   -1.3091   -1.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7913   -0.7006   -0.8383 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8276   -0.1544    0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0083   -0.1886    1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0498    0.3538    2.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9247    0.9409    2.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    0.9516    2.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744    0.4217    0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843    0.4449    0.2222 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871   -0.7612   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964   -1.0658    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7583    0.0178    0.0402 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389    0.0415   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583    0.8482   -1.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027    0.0025   -0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0986    0.5717   -0.9175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3017    0.1040   -0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4213    0.9608   -0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2737    2.2637   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6171    0.5359   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6211    1.2813   -0.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7750   -0.6294    0.6017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0761   -1.0458    1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6931   -1.3896    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8324   -2.4883    1.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4539   -1.0623    0.2612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3789   -2.0132    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712    1.2741    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653    1.6055    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8064   -0.6796   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060   -1.5433   -2.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1027   -2.2919   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8869   -0.6411    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9762    0.3150    2.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745    1.3730    3.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8975    1.4030    2.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115   -1.6012   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158   -0.6283   -1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548   -1.9822   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085   -1.1393    1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153    0.5880   -1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347   -0.9753   -1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494    0.8128   -2.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366    1.8263   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772   -1.0247   -1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    0.1084    0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205    1.4939   -1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5684    2.9476   -0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2926    2.6822   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9288    1.9939   -2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8899   -1.5656    2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7515   -0.1905    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4733   -1.7741    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871   -1.6504    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165   -2.8663    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1852   -2.4748   -0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980    2.0797    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    1.2466    1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0190    2.4930    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931    1.8539   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 12 28  1  0
 28 29  1  0
  8  3  1  0
 29  9  1  0
 26 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 19 48  1  0
 19 49  1  0
 19 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 29 59  1  0
 29 60  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       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -1.334 -10.010   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -2.667  -7.700   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.334 -10.010   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       6.668 -10.010   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       9.336 -11.550   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   10                                                  
CONECT    8    7    2    9                                                  
CONECT    9    8                                                            
CONECT   10    7                                                            
CONECT   11    4                                                            
CONECT   12    3   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   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   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0246828
HETATM    1  C1  UNL     1       6.913  -1.309  -1.450  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.791  -0.701  -0.838  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.828  -0.154   0.429  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.008  -0.189   1.149  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.050   0.354   2.410  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.925   0.941   2.985  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.778   0.952   2.235  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.674   0.422   0.960  1.00  0.00           C  
HETATM    9  N1  UNL     1       3.484   0.445   0.222  1.00  0.00           N  
HETATM   10  C8  UNL     1       2.987  -0.761  -0.394  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.696  -1.066   0.316  1.00  0.00           C  
HETATM   12  N2  UNL     1       0.758   0.018   0.040  1.00  0.00           N  
HETATM   13  C10 UNL     1       0.539   0.041  -1.394  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.758   0.848  -1.632  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.803   0.002  -0.837  1.00  0.00           C  
HETATM   16  N3  UNL     1      -3.099   0.572  -0.918  1.00  0.00           N  
HETATM   17  C13 UNL     1      -4.302   0.104  -0.379  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.421   0.961  -0.551  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.274   2.264  -1.258  1.00  0.00           C  
HETATM   20  C16 UNL     1      -6.617   0.536  -0.040  1.00  0.00           C  
HETATM   21  O2  UNL     1      -7.621   1.281  -0.181  1.00  0.00           O  
HETATM   22  N4  UNL     1      -6.775  -0.629   0.602  1.00  0.00           N  
HETATM   23  C17 UNL     1      -8.076  -1.046   1.136  1.00  0.00           C  
HETATM   24  C18 UNL     1      -5.693  -1.390   0.732  1.00  0.00           C  
HETATM   25  O3  UNL     1      -5.832  -2.488   1.334  1.00  0.00           O  
HETATM   26  N5  UNL     1      -4.454  -1.062   0.261  1.00  0.00           N  
HETATM   27  C19 UNL     1      -3.379  -2.013   0.451  1.00  0.00           C  
HETATM   28  C20 UNL     1       1.271   1.274   0.551  1.00  0.00           C  
HETATM   29  C21 UNL     1       2.665   1.605   0.047  1.00  0.00           C  
HETATM   30  H1  UNL     1       7.806  -0.680  -1.453  1.00  0.00           H  
HETATM   31  H2  UNL     1       6.606  -1.543  -2.506  1.00  0.00           H  
HETATM   32  H3  UNL     1       7.103  -2.292  -0.960  1.00  0.00           H  
HETATM   33  H4  UNL     1       7.887  -0.641   0.714  1.00  0.00           H  
HETATM   34  H5  UNL     1       7.976   0.315   2.944  1.00  0.00           H  
HETATM   35  H6  UNL     1       5.974   1.373   3.996  1.00  0.00           H  
HETATM   36  H7  UNL     1       3.897   1.403   2.658  1.00  0.00           H  
HETATM   37  H8  UNL     1       3.711  -1.601  -0.329  1.00  0.00           H  
HETATM   38  H9  UNL     1       2.816  -0.628  -1.500  1.00  0.00           H  
HETATM   39  H10 UNL     1       1.255  -1.982  -0.104  1.00  0.00           H  
HETATM   40  H11 UNL     1       1.908  -1.139   1.395  1.00  0.00           H  
HETATM   41  H12 UNL     1       1.315   0.588  -1.951  1.00  0.00           H  
HETATM   42  H13 UNL     1       0.335  -0.975  -1.749  1.00  0.00           H  
HETATM   43  H14 UNL     1      -0.949   0.813  -2.698  1.00  0.00           H  
HETATM   44  H15 UNL     1      -0.737   1.826  -1.180  1.00  0.00           H  
HETATM   45  H16 UNL     1      -1.677  -1.025  -1.150  1.00  0.00           H  
HETATM   46  H17 UNL     1      -1.405   0.108   0.217  1.00  0.00           H  
HETATM   47  H18 UNL     1      -3.121   1.494  -1.493  1.00  0.00           H  
HETATM   48  H19 UNL     1      -4.568   2.948  -0.790  1.00  0.00           H  
HETATM   49  H20 UNL     1      -6.293   2.682  -1.399  1.00  0.00           H  
HETATM   50  H21 UNL     1      -4.929   1.994  -2.292  1.00  0.00           H  
HETATM   51  H22 UNL     1      -7.890  -1.566   2.099  1.00  0.00           H  
HETATM   52  H23 UNL     1      -8.751  -0.191   1.198  1.00  0.00           H  
HETATM   53  H24 UNL     1      -8.473  -1.774   0.397  1.00  0.00           H  
HETATM   54  H25 UNL     1      -2.487  -1.650   0.929  1.00  0.00           H  
HETATM   55  H26 UNL     1      -3.817  -2.866   1.059  1.00  0.00           H  
HETATM   56  H27 UNL     1      -3.185  -2.475  -0.534  1.00  0.00           H  
HETATM   57  H28 UNL     1       0.598   2.080   0.229  1.00  0.00           H  
HETATM   58  H29 UNL     1       1.216   1.247   1.663  1.00  0.00           H  
HETATM   59  H30 UNL     1       3.019   2.493   0.601  1.00  0.00           H  
HETATM   60  H31 UNL     1       2.593   1.854  -1.021  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   33
CONECT    5    6    6   34
CONECT    6    7   35
CONECT    7    8    8   36
CONECT    8    9
CONECT    9   10   29
CONECT   10   11   37   38
CONECT   11   12   39   40
CONECT   12   13   28
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16   45   46
CONECT   16   17   47
CONECT   17   18   18   26
CONECT   18   19   20
CONECT   19   48   49   50
CONECT   20   21   21   22
CONECT   22   23   24
CONECT   23   51   52   53
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   54   55   56
CONECT   28   29   57   58
CONECT   29   59   60
END

HMDB0246828
     RDKit          3D
5-Methylurapidil
 60 62  0  0  0  0  0  0  0  0999 V2000
    6.9134   -1.3091   -1.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7913   -0.7006   -0.8383 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8276   -0.1544    0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0083   -0.1886    1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0498    0.3538    2.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9247    0.9409    2.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    0.9516    2.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744    0.4217    0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843    0.4449    0.2222 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871   -0.7612   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964   -1.0658    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7583    0.0178    0.0402 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389    0.0415   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583    0.8482   -1.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027    0.0025   -0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0986    0.5717   -0.9175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3017    0.1040   -0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4213    0.9608   -0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2737    2.2637   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6171    0.5359   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6211    1.2813   -0.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7750   -0.6294    0.6017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0761   -1.0458    1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6931   -1.3896    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8324   -2.4883    1.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4539   -1.0623    0.2612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3789   -2.0132    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712    1.2741    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653    1.6055    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8064   -0.6796   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060   -1.5433   -2.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1027   -2.2919   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8869   -0.6411    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9762    0.3150    2.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745    1.3730    3.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8975    1.4030    2.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115   -1.6012   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158   -0.6283   -1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548   -1.9822   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085   -1.1393    1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153    0.5880   -1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347   -0.9753   -1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494    0.8128   -2.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366    1.8263   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772   -1.0247   -1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    0.1084    0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205    1.4939   -1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5684    2.9476   -0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2926    2.6822   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9288    1.9939   -2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8899   -1.5656    2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7515   -0.1905    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4733   -1.7741    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871   -1.6504    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165   -2.8663    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1852   -2.4748   -0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980    2.0797    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    1.2466    1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0190    2.4930    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931    1.8539   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  8  3  1  0
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 29 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Methyl-urapidil	HMDB

Chemical Formula

C₂₁H₃₁N₅O₃

Average Molecular Weight

401.511

Monoisotopic Molecular Weight

401.242689878

IUPAC Name

6-({3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl}amino)-1,3,5-trimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

Traditional Name

6-({3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl}amino)-1,3,5-trimethylpyrimidine-2,4-dione

CAS Registry Number

Not Available

SMILES

COC1=CC=CC=C1N1CCN(CCCNC2=C(C)C(=O)N(C)C(=O)N2C)CC1

InChI Identifier

InChI=1S/C21H31N5O3/c1-16-19(23(2)21(28)24(3)20(16)27)22-10-7-11-25-12-14-26(15-13-25)17-8-5-6-9-18(17)29-4/h5-6,8-9,22H,7,10-15H2,1-4H3

InChI Key

HIHZDNKKIUQQSC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Phenylpiperazines

Alternative Parents

Substituents

Phenylpiperazine
N-arylpiperazine
Aminophenyl ether
Methoxyaniline
Tertiary aliphatic/aromatic amine
Phenoxy compound
Anisole
Dialkylarylamine
Aniline or substituted anilines
Phenol ether
Methoxybenzene
Secondary aliphatic/aromatic amine
Alkyl aryl ether
Pyrimidone
Aminopyrimidine
N-alkylpiperazine
Pyrimidine
Monocyclic benzene moiety
Benzenoid
Hydropyrimidine
Vinylogous amide
Heteroaromatic compound
Lactam
Urea
Tertiary aliphatic amine
Tertiary amine
Azacycle
Ether
Secondary amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Amine
Organic oxygen compound
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	1.79	ALOGPS
logP	1.58	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	7.81	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	123.73 m³·mol⁻¹	ChemAxon
Polarizability	45.54 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]+	192.306	30932474
DeepCCS	[M-H]-	189.669	30932474
DeepCCS	[M-2H]-	224.338	30932474
DeepCCS	[M+Na]+	200.278	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Methylurapidil	COC1=CC=CC=C1N1CCN(CCCNC2=C(C)C(=O)N(C)C(=O)N2C)CC1	3797.5	Standard polar	33892256
5-Methylurapidil	COC1=CC=CC=C1N1CCN(CCCNC2=C(C)C(=O)N(C)C(=O)N2C)CC1	3313.1	Standard non polar	33892256
5-Methylurapidil	COC1=CC=CC=C1N1CCN(CCCNC2=C(C)C(=O)N(C)C(=O)N2C)CC1	3965.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Methylurapidil,1TMS,isomer #1	COC1=CC=CC=C1N1CCN(CCCN(C2=C(C)C(=O)N(C)C(=O)N2C)[Si](C)(C)C)CC1	3225.9	Semi standard non polar	33892256
5-Methylurapidil,1TMS,isomer #1	COC1=CC=CC=C1N1CCN(CCCN(C2=C(C)C(=O)N(C)C(=O)N2C)[Si](C)(C)C)CC1	3351.1	Standard non polar	33892256
5-Methylurapidil,1TMS,isomer #1	COC1=CC=CC=C1N1CCN(CCCN(C2=C(C)C(=O)N(C)C(=O)N2C)[Si](C)(C)C)CC1	4414.8	Standard polar	33892256
5-Methylurapidil,1TBDMS,isomer #1	COC1=CC=CC=C1N1CCN(CCCN(C2=C(C)C(=O)N(C)C(=O)N2C)[Si](C)(C)C(C)(C)C)CC1	3443.3	Semi standard non polar	33892256
5-Methylurapidil,1TBDMS,isomer #1	COC1=CC=CC=C1N1CCN(CCCN(C2=C(C)C(=O)N(C)C(=O)N2C)[Si](C)(C)C(C)(C)C)CC1	3566.1	Standard non polar	33892256
5-Methylurapidil,1TBDMS,isomer #1	COC1=CC=CC=C1N1CCN(CCCN(C2=C(C)C(=O)N(C)C(=O)N2C)[Si](C)(C)C(C)(C)C)CC1	4461.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methylurapidil GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-2922000000-ae7802c28d1fd4839114	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methylurapidil GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methylurapidil 10V, Positive-QTOF	splash10-0udi-0000900000-1b996271ced8cba5e4ea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methylurapidil 20V, Positive-QTOF	splash10-0udi-0022900000-9c6f14c7b4b22e0e5f0e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methylurapidil 40V, Positive-QTOF	splash10-03l0-1952000000-a0cae7cf6be9bd006661	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methylurapidil 10V, Negative-QTOF	splash10-0udi-0011900000-ccef6d236947d105b214	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methylurapidil 20V, Negative-QTOF	splash10-0v4r-0029300000-c7c9d4978ae5ddb6f29b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methylurapidil 40V, Negative-QTOF	splash10-00r2-0947000000-8ae8a720e93a4bb63b3b	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

5438

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5640

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 5-Methylurapidil (HMDB0246828)

MOL for HMDB0246828 (5-Methylurapidil)

3D MOL for HMDB0246828 (5-Methylurapidil)

3D SDF for HMDB0246828 (5-Methylurapidil)

3D-SDF for HMDB0246828 (5-Methylurapidil)

PDB for HMDB0246828 (5-Methylurapidil)

3D PDB for HMDB0246828 (5-Methylurapidil)

SMILES for HMDB0246828 (5-Methylurapidil)

INCHI for HMDB0246828 (5-Methylurapidil)

Structure for HMDB0246828 (5-Methylurapidil)

3D Structure for HMDB0246828 (5-Methylurapidil)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra