
 2-(m-tolylethynyl)pyrimidine

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.9712    0.0060    0.0818 C   0  0  0  0  0
    2.4643   -0.0041   -0.0596 C   0  0  0  0  0
    3.1998    1.1868   -0.0306 C   0  0  0  0  0
    4.5906    1.1620   -0.1520 C   0  0  0  0  0
    5.2590   -0.0540   -0.2991 C   0  0  0  0  0
    4.5362   -1.2474   -0.3234 C   0  0  0  0  0
    3.1439   -1.2222   -0.2020 C   0  0  0  0  0
    5.2165   -2.4963   -0.4716 C   0  0  0  0  0
    5.7774   -3.5515   -0.5965 C   0  0  0  0  0
    6.4305   -4.8075   -0.7442 C   0  0  0  0  0
    7.7667   -4.7833   -0.8738 N   0  0  0  0  0
    8.3521   -5.9869   -1.0114 C   0  0  0  0  0
    7.6564   -7.1750   -1.0220 C   0  0  0  0  0
    6.2909   -7.0699   -0.8810 C   0  0  0  0  0
    5.6464   -5.8977   -0.7397 N   0  0  0  0  0
    0.5733    1.0258    0.0631 H   0  0  0  0  0
    0.6806   -0.4559    1.0306 H   0  0  0  0  0
    0.5088   -0.5453   -0.7436 H   0  0  0  0  0
    2.6948    2.1432    0.0858 H   0  0  0  0  0
    5.1540    2.0912   -0.1312 H   0  0  0  0  0
    6.3422   -0.0643   -0.3928 H   0  0  0  0  0
    2.5841   -2.1554   -0.2185 H   0  0  0  0  0
    9.4331   -5.9679   -1.1164 H   0  0  0  0  0
    8.1508   -8.1298   -1.1340 H   0  0  0  0  0
    5.6565   -7.9516   -0.8773 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  2  0  0  0
  4 20  1  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 22  1  0  0  0
  8  9  3  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 23  1  0  0  0
 13 14  1  0  0  0
 13 24  1  0  0  0
 14 15  2  0  0  0
 14 25  1  0  0  0
M  END

>  <Chemical Name>
2-(m-tolylethynyl)pyrimidine

>  <PubChem CID>
44190040

>  <Formula>
C13H10N2

>  <Molecular Weight>
194.237000

>  <IUPAC Name>
2-[2-(3-methylphenyl)ethynyl]pyrimidine

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC=CC(=C1)C#CC2=NC=CC=N2

>  <Isomeric SMILES>
CC1=CC=CC(=C1)C#CC2=NC=CC=N2

>  <InChI Std. ID>
InChI=1S/C13H10N2/c1-11-4-2-5-12(10-11)6-7-13-14-8-3-9-15-13/h2-5,8-10H,1H3

>  <InChI Key>
GHGMWMJKRGZKMW-UHFFFAOYSA-N

