
 CHEMBL493664

 39 41  0  0  0  0  0  0  0  0999 V2000
    0.2881   -0.1161   -0.8815 C   0  0  0  0  0
    0.9731   -1.3503   -0.5026 N   0  0  0  0  0
    0.8649   -2.3803   -1.5607 C   0  0  0  0  0
    1.7286   -2.1370   -2.8229 C   0  0  0  0  0
    3.1415   -1.8941   -2.4523 N   0  0  0  0  0
    3.2833   -0.8106   -1.4586 C   0  0  0  0  0
    2.4076   -1.1099   -0.2173 C   0  0  0  0  0
    3.9237   -1.6848   -3.6113 C   0  0  0  0  0
    4.2789   -0.4434   -3.9706 N   0  0  0  0  0
    4.9300   -0.3056   -5.1218 C   0  0  0  0  0
    5.2860   -1.3046   -5.9260 N   0  0  0  0  0
    4.9891   -2.5626   -5.5333 C   0  0  0  0  0
    4.2845   -2.7849   -4.3684 C   0  0  0  0  0
    5.3942   -3.6390   -6.4061 N   0  0  0  0  0
    5.6581   -3.3594   -7.7491 C   0  0  0  0  0
    6.0338   -4.3031   -8.6207 C   0  0  0  0  0
    6.2032   -5.6583   -8.1806 C   0  0  0  0  0
    5.9890   -5.9782   -6.9009 C   0  0  0  0  0
    5.5689   -4.9438   -5.9087 C   0  0  0  0  0
    5.4456   -5.3187   -4.7442 O   0  0  0  0  0
    5.3064    0.9715   -5.4895 N   0  0  0  0  0
    0.3545    0.6188   -0.0715 H   0  0  0  0  0
   -0.7790   -0.3077   -1.0402 H   0  0  0  0  0
    0.6873    0.3441   -1.7907 H   0  0  0  0  0
   -0.1845   -2.5070   -1.8549 H   0  0  0  0  0
    1.1652   -3.3399   -1.1193 H   0  0  0  0  0
    1.6444   -3.0233   -3.4642 H   0  0  0  0  0
    1.3282   -1.2829   -3.3855 H   0  0  0  0  0
    4.3292   -0.7423   -1.1342 H   0  0  0  0  0
    2.9948    0.1612   -1.8783 H   0  0  0  0  0
    2.8017   -2.0074    0.2785 H   0  0  0  0  0
    2.5130   -0.2979    0.5123 H   0  0  0  0  0
    3.9795   -3.7680   -4.0395 H   0  0  0  0  0
    5.5182   -2.3336   -8.0814 H   0  0  0  0  0
    6.2121   -4.0638   -9.6641 H   0  0  0  0  0
    6.5146   -6.4067   -8.9018 H   0  0  0  0  0
    6.1204   -6.9834   -6.5206 H   0  0  0  0  0
    6.1289    0.9216   -6.0745 H   0  0  0  0  0
    5.3717    1.5453   -4.6599 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 21  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 16  2  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 18  2  0  0  0
 17 36  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 19 20  2  0  0  0
 21 38  1  0  0  0
 21 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL493664

>  <PubChem CID>
25131561

>  <Formula>
C14H18N6O

>  <Molecular Weight>
286.339000

>  <IUPAC Name>
1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyridin-2-one

>  <XlogP>
0.500

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CCN(CC1)C2=NC(=NC(=C2)N3C=CC=CC3=O)N

>  <Isomeric SMILES>
CN1CCN(CC1)C2=NC(=NC(=C2)N3C=CC=CC3=O)N

>  <InChI Std. ID>
InChI=1S/C14H18N6O/c1-18-6-8-19(9-7-18)11-10-12(17-14(15)16-11)20-5-3-2-4-13(20)21/h2-5,10H,6-9H2,1H3,(H2,15,16,17)

>  <InChI Key>
OJHQVXKWXRZSKG-UHFFFAOYSA-N

