
 SMR000102164

 37 39  0  0  0  0  0  0  0  0999 V2000
    0.8289    1.1286   -0.3576 C   0  0  0  0  0
   -0.7145    1.2576   -0.3321 C   0  0  0  0  0
   -1.3524    0.0603   -0.8894 N   0  0  0  0  0
   -0.8457   -1.2282   -0.4032 C   0  0  0  0  0
    0.6991   -1.2608   -0.4390 C   0  0  0  0  0
    1.3784   -0.1206    0.2219 N   0  0  0  0  0
    1.2252   -0.1311    1.6850 C   0  0  0  0  0
    1.8895   -1.3188    2.3507 C   0  0  0  0  0
    1.1363   -2.2132    3.1239 C   0  0  0  0  0
    1.7568   -3.3037    3.7253 C   0  0  0  0  0
    3.1206   -3.5264    3.5784 C   0  0  0  0  0
    3.8810   -2.6422    2.8159 C   0  0  0  0  0
    3.2689   -1.5437    2.2064 C   0  0  0  0  0
    1.0246   -4.1543    4.4568 F   0  0  0  0  0
   -2.7402    0.1308   -0.9925 C   0  0  0  0  0
   -3.3365    1.3368   -0.9729 N   0  0  0  0  0
   -4.6740    1.3810   -1.1218 C   0  0  0  0  0
   -5.4557    0.2689   -1.2903 C   0  0  0  0  0
   -4.7730   -0.9184   -1.2928 C   0  0  0  0  0
   -3.4384   -1.0093   -1.1440 N   0  0  0  0  0
    1.1615    1.1827   -1.4032 H   0  0  0  0  0
    1.2771    2.0002    0.1356 H   0  0  0  0  0
   -0.9745    2.1471   -0.9195 H   0  0  0  0  0
   -1.0537    1.4244    0.6983 H   0  0  0  0  0
   -1.1981   -1.4134    0.6200 H   0  0  0  0  0
   -1.2001   -2.0532   -1.0343 H   0  0  0  0  0
    1.0534   -2.2157   -0.0347 H   0  0  0  0  0
    1.0165   -1.2654   -1.4910 H   0  0  0  0  0
    0.1720   -0.0805    1.9859 H   0  0  0  0  0
    1.7017    0.7647    2.1058 H   0  0  0  0  0
    0.0684   -2.0768    3.2613 H   0  0  0  0  0
    3.5793   -4.3858    4.0555 H   0  0  0  0  0
    4.9475   -2.8084    2.6903 H   0  0  0  0  0
    3.8669   -0.8632    1.6020 H   0  0  0  0  0
   -5.1079    2.3763   -1.1045 H   0  0  0  0  0
   -6.5268    0.3238   -1.4146 H   0  0  0  0  0
   -5.2890   -1.8652   -1.4222 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 12 13  2  0  0  0
 12 33  1  0  0  0
 13 34  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 35  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 19 20  2  0  0  0
 19 37  1  0  0  0
M  END

>  <Chemical Name>
SMR000102164

>  <PubChem CID>
763417

>  <Formula>
C15H17FN4

>  <Molecular Weight>
272.327000

>  <IUPAC Name>
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]pyrimidine

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1CC2=CC(=CC=C2)F)C3=NC=CC=N3

>  <Isomeric SMILES>
C1CN(CCN1CC2=CC(=CC=C2)F)C3=NC=CC=N3

>  <InChI Std. ID>
InChI=1S/C15H17FN4/c16-14-4-1-3-13(11-14)12-19-7-9-20(10-8-19)15-17-5-2-6-18-15/h1-6,11H,7-10,12H2

>  <InChI Key>
DDFZWZOMOJAGID-UHFFFAOYSA-N

