
 CHEMBL496875

 34 35  0  0  0  0  0  0  0  0999 V2000
    2.3881   -0.4478    1.4678 C   0  0  0  0  0
    2.5246   -0.0311   -0.0053 C   0  0  0  0  0
    3.5424   -0.9539   -0.7037 C   0  0  0  0  0
    1.1652   -0.2059   -0.7105 C   0  0  0  0  0
    2.9853    1.4245   -0.0543 C   0  0  0  0  0
    2.0433    2.3913   -0.0678 N   0  0  0  0  0
    2.4795    3.6707   -0.0632 C   0  0  0  0  0
    3.8072    4.0251   -0.0312 C   0  0  0  0  0
    4.6901    2.9713    0.0004 C   0  0  0  0  0
    4.3110    1.6742   -0.0033 N   0  0  0  0  0
    4.2368    5.3841   -0.0299 C   0  0  0  0  0
    4.5975    6.5297   -0.0324 C   0  0  0  0  0
    5.0256    7.8945   -0.0388 C   0  0  0  0  0
    4.1495    8.9051    0.3656 C   0  0  0  0  0
    4.5681   10.2374    0.3567 C   0  0  0  0  0
    5.8608   10.5600   -0.0551 C   0  0  0  0  0
    6.7370    9.5526   -0.4587 C   0  0  0  0  0
    6.3199    8.2197   -0.4506 C   0  0  0  0  0
    1.6586    0.1787    1.9946 H   0  0  0  0  0
    3.3423   -0.3553    2.0000 H   0  0  0  0  0
    2.0578   -1.4891    1.5558 H   0  0  0  0  0
    4.5182   -0.9365   -0.2043 H   0  0  0  0  0
    3.6991   -0.6542   -1.7467 H   0  0  0  0  0
    3.1977   -1.9945   -0.7032 H   0  0  0  0  0
    0.3733    0.3697   -0.2171 H   0  0  0  0  0
    0.8509   -1.2560   -0.7081 H   0  0  0  0  0
    1.2141    0.1256   -1.7545 H   0  0  0  0  0
    1.6929    4.4200   -0.0852 H   0  0  0  0  0
    5.7640    3.1322    0.0323 H   0  0  0  0  0
    3.1401    8.6632    0.6879 H   0  0  0  0  0
    3.8854   11.0226    0.6709 H   0  0  0  0  0
    6.1856   11.5976   -0.0618 H   0  0  0  0  0
    7.7444    9.8049   -0.7797 H   0  0  0  0  0
    7.0104    7.4416   -0.7680 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 29  1  0  0  0
 11 12  3  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 15 16  2  0  0  0
 15 31  1  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 17 18  2  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL496875

>  <PubChem CID>
44190038

>  <Formula>
C16H16N2

>  <Molecular Weight>
236.318000

>  <IUPAC Name>
2-tert-butyl-5-(2-phenylethynyl)pyrimidine

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(C)(C)C1=NC=C(C=N1)C#CC2=CC=CC=C2

>  <Isomeric SMILES>
CC(C)(C)C1=NC=C(C=N1)C#CC2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C16H16N2/c1-16(2,3)15-17-11-14(12-18-15)10-9-13-7-5-4-6-8-13/h4-8,11-12H,1-3H3

>  <InChI Key>
AHFHADPMRBFYSV-UHFFFAOYSA-N

