3D structure for 5-(Aminomethyl)-6-(2,4-Dichlorophenyl)-2-(3,5-Dimethoxyphenyl)Pyrimidin-4-Amine (DB02004)

448436
  -OEChem-10051719463D

45 47  0     0  0  0  0  0  0999 V2000
    2.6544   -0.8191   -2.5463 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0847   -3.1198    0.8929 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4552    1.1740    0.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7042   -2.9677   -0.6684 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    0.0020    0.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904    2.1525   -0.3910 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6761    4.0579   -0.7348 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5384    3.0162    0.8762 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7048    1.9306   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5156    0.5904   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286   -0.3195    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7390    0.8310   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493    0.2417   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5524    2.6719   -0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614    2.5399   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2476   -1.0951   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1338    1.0013    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136   -1.0050   -0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125   -0.5001    1.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4033    0.4305    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5172   -1.6659   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951   -0.9032    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2824   -1.8708   -0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813   -1.3660    1.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7663   -2.0513    0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7154    0.5158    0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0294   -3.4721   -0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7896    1.8323   -0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762    3.3610   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -1.7093   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0098    2.0408    0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    0.0227    2.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5773   -1.3451    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7407   -2.4067   -1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5475   -1.4973    2.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398    4.5656   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1919    4.5636   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5859    2.2560    1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976    3.7082    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7110   -0.3083    1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0624    0.2063    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4414    1.2484    1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3733   -3.4724    0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0029   -4.5197   -0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7239   -2.9592   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3 20  1  0  0  0  0
  3 26  1  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6 14  2  0  0  0  0
  7 14  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 15  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 21  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  2  0  0  0  0
 17 31  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 22 33  1  0  0  0  0
 23 25  2  0  0  0  0
 23 34  1  0  0  0  0
 24 25  1  0  0  0  0
 24 35  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02004

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RCJFINNFYUNFGH-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
COC1=CC(=CC(OC)=C1)C1=NC(=C(CN)C(N)=N1)C1=CC=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C19H18Cl2N4O2/c1-26-12-5-10(6-13(8-12)27-2)19-24-17(15(9-22)18(23)25-19)14-4-3-11(20)7-16(14)21/h3-8H,9,22H2,1-2H3,(H2,23,24,25)

> <INCHI_KEY>
RCJFINNFYUNFGH-UHFFFAOYSA-N

> <FORMULA>
C19H18Cl2N4O2

> <MOLECULAR_WEIGHT>
405.278

> <EXACT_MASS>
404.080681254

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9759584180880484

> <JCHEM_AVERAGE_POLARIZABILITY>
41.43863716658205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dimethoxyphenyl)pyrimidin-4-amine

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
4.156124067666666

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.768991473256563

> <JCHEM_PKA_STRONGEST_BASIC>
8.5944128072128

> <JCHEM_POLAR_SURFACE_AREA>
96.28000000000002

> <JCHEM_REFRACTIVITY>
118.92089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 5-(Aminomethyl)-6-(2,4-Dichlorophenyl)-2-(3,5-Dimethoxyphenyl)Pyrimidin-4-Amine (DB02004)

Structure for 5-(Aminomethyl)-6-(2,4-Dichlorophenyl)-2-(3,5-Dimethoxyphenyl)Pyrimidin-4-Amine (DB02004)