
 SMR000022571

 40 42  0  0  0  0  0  0  0  0999 V2000
    2.3156   -1.4953    0.4645 C   0  0  0  0  0
    1.6894   -2.1400   -0.7740 C   0  0  0  0  0
    1.4650   -1.1223   -1.8990 C   0  0  0  0  0
    2.7590   -0.7117   -2.6030 C   0  0  0  0  0
    3.4920   -1.9032   -3.0753 N   0  0  0  0  0
    3.8117   -2.8451   -1.9908 C   0  0  0  0  0
    2.5322   -3.3088   -1.2972 C   0  0  0  0  0
    4.3597   -1.7407   -4.1430 C   0  0  0  0  0
    4.6606   -0.5751   -4.6254 N   0  0  0  0  0
    5.5264   -0.4944   -5.6940 C   0  0  0  0  0
    6.0926   -1.5510   -6.3035 C   0  0  0  0  0
    5.7211   -2.8755   -5.7778 C   0  0  0  0  0
    6.1283   -3.9259   -6.2631 O   0  0  0  0  0
    4.8780   -2.8745   -4.7049 N   0  0  0  0  0
    6.9885   -1.4707   -7.3993 C   0  0  0  0  0
    7.7248   -1.3850   -8.2938 N   0  0  0  0  0
    5.8185    0.8749   -6.1683 C   0  0  0  0  0
    6.8859    1.5998   -5.6225 C   0  0  0  0  0
    7.1818    2.8789   -6.0974 C   0  0  0  0  0
    6.4120    3.4418   -7.1147 C   0  0  0  0  0
    5.3408    2.7310   -7.6549 C   0  0  0  0  0
    5.0420    1.4517   -7.1824 C   0  0  0  0  0
    2.4443   -2.2374    1.2597 H   0  0  0  0  0
    1.6676   -0.7025    0.8530 H   0  0  0  0  0
    3.2946   -1.0542    0.2572 H   0  0  0  0  0
    0.7112   -2.5344   -0.4696 H   0  0  0  0  0
    0.9560   -0.2316   -1.5122 H   0  0  0  0  0
    0.7913   -1.5701   -2.6417 H   0  0  0  0  0
    2.4830   -0.0682   -3.4473 H   0  0  0  0  0
    3.3986   -0.1207   -1.9370 H   0  0  0  0  0
    4.3288   -3.7348   -2.3635 H   0  0  0  0  0
    4.4938   -2.3663   -1.2784 H   0  0  0  0  0
    1.9300   -3.8806   -2.0158 H   0  0  0  0  0
    2.7815   -3.9955   -0.4799 H   0  0  0  0  0
    4.5715   -3.7780   -4.3878 H   0  0  0  0  0
    7.4916    1.1727   -4.8270 H   0  0  0  0  0
    8.0149    3.4354   -5.6758 H   0  0  0  0  0
    6.6465    4.4359   -7.4867 H   0  0  0  0  0
    4.7400    3.1719   -8.4462 H   0  0  0  0  0
    4.2022    0.9088   -7.6096 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8 14  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 17  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 35  1  0  0  0
 15 16  3  0  0  0
 17 18  2  0  0  0
 17 22  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
 20 21  1  0  0  0
 20 38  1  0  0  0
 21 22  2  0  0  0
 21 39  1  0  0  0
 22 40  1  0  0  0
M  END

>  <Chemical Name>
SMR000022571

>  <PubChem CID>
135497667

>  <Formula>
C17H18N4O

>  <Molecular Weight>
294.358000

>  <IUPAC Name>
2-(4-methylpiperidin-1-yl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1CCN(CC1)C2=NC(=C(C(=O)N2)C#N)C3=CC=CC=C3

>  <Isomeric SMILES>
CC1CCN(CC1)C2=NC(=C(C(=O)N2)C#N)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C17H18N4O/c1-12-7-9-21(10-8-12)17-19-15(13-5-3-2-4-6-13)14(11-18)16(22)20-17/h2-6,12H,7-10H2,1H3,(H,19,20,22)

>  <InChI Key>
CVHXUJXFNBZJLC-UHFFFAOYSA-N

