3D structure for 4-(2,5-Dichloro-Thiophen-3-Yl)-Pyrimidin-2-Ylamine (DB03019)

447955
  -OEChem-10051720073D

19 20  0     0  0  0  0  0  0999 V2000
    0.7611    2.7711   -0.3265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4203   -1.6588   -0.0450 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1251    0.9992   -0.3162 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511   -0.2966   -0.8405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3481   -0.2438    0.5072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4668   -0.5976   -1.8095 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7885    0.0034    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333   -0.0762    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7085   -1.0871    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319    1.1970   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932    0.0690    1.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094   -0.6863   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834   -0.3682   -0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5689   -0.0250    1.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271   -2.1155    0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063    0.2458    2.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0989    0.0761    2.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131   -0.6974   -2.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718   -0.6589   -1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  2  0  0  0  0
  4 13  1  0  0  0  0
  5 13  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03019

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC=CC(=N1)C1=C(Cl)SC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H5Cl2N3S/c9-6-3-4(7(10)14-6)5-1-2-12-8(11)13-5/h1-3H,(H2,11,12,13)

> <INCHI_KEY>
PAPYICJQRHSQGK-UHFFFAOYSA-N

> <FORMULA>
C8H5Cl2N3S

> <MOLECULAR_WEIGHT>
246.116

> <EXACT_MASS>
244.958123279

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0027505619259192904

> <JCHEM_AVERAGE_POLARIZABILITY>
22.30193948028507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-amine

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.2531944606666663

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.455854886007543

> <JCHEM_PKA_STRONGEST_BASIC>
3.449572954713362

> <JCHEM_POLAR_SURFACE_AREA>
51.8

> <JCHEM_REFRACTIVITY>
57.168099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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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 4-(2,5-Dichloro-Thiophen-3-Yl)-Pyrimidin-2-Ylamine (DB03019)

Structure for 4-(2,5-Dichloro-Thiophen-3-Yl)-Pyrimidin-2-Ylamine (DB03019)