3D structure for 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine (DB08234)

25058133
  -OEChem-10051721163D

43 44  0     0  0  0  0  0  0999 V2000
   -1.9064    2.2057    1.0777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9894   -1.9225   -0.8843 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907    0.2144    0.3209 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7659   -1.9923    0.6070 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968   -2.4205    0.0967 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0155   -1.5542    1.1097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3891    0.6429   -0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2654    1.1689   -1.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4793    0.6263   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921    2.0707   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610    1.1857    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787   -0.2003   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713   -0.4015   -1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2258   -0.9031   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7154    0.6840    1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4977   -0.3603    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829   -1.5128    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012    2.2765   -1.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481    0.6845   -1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    0.2824   -0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7622   -1.0876    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2547    2.6998    2.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0506   -2.3867   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4052    0.8872   -2.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833    2.2660   -1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2486    2.6077   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036    2.5349   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662   -0.8327   -2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9846    1.0556    2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3006   -0.7028    1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080    1.8537   -2.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3799    3.3465   -2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5419    1.8131   -2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.3759    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5596   -2.0711    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573    3.1409    2.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292    1.9340    3.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5522    3.5060    2.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5525   -3.1977   -0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7992   -1.6056    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6713   -2.8108    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1191   -2.5244    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7945   -0.9127    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 22  1  0  0  0  0
  2 14  1  0  0  0  0
  2 23  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  2  0  0  0  0
  4 17  2  0  0  0  0
  4 21  1  0  0  0  0
  5 17  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 21  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 18  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  3  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08234

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1=NC(N)=NC(N)=C1C#CCC1=CC(OC)=CC=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)

> <INCHI_KEY>
NNFDQABYXZBKRK-UHFFFAOYSA-N

> <FORMULA>
C17H20N4O2

> <MOLECULAR_WEIGHT>
312.3663

> <EXACT_MASS>
312.158625904

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9290392742660177

> <JCHEM_AVERAGE_POLARIZABILITY>
33.83338835072108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.7473286063333324

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.59897449976686

> <JCHEM_PKA_STRONGEST_BASIC>
7.121760711358394

> <JCHEM_POLAR_SURFACE_AREA>
96.28

> <JCHEM_REFRACTIVITY>
89.8965

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine (DB08234)

Structure for 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine (DB08234)