
 NCGC00012408

 51 54  0  0  0  0  0  0  0  0999 V2000
    2.8530   -1.2444    0.6672 C   0  0  0  0  0
    2.5226    0.0763    0.1357 N   0  0  0  0  0
    3.7414    0.8317   -0.2352 C   0  0  0  0  0
    4.4529    0.3587   -1.5277 C   0  0  0  0  0
    3.4917    0.3290   -2.6537 N   0  0  0  0  0
    2.3192   -0.5185   -2.3456 C   0  0  0  0  0
    1.6356   -0.0205   -1.0485 C   0  0  0  0  0
    4.1531   -0.0734   -3.8438 C   0  0  0  0  0
    4.1376   -1.3760   -4.1773 N   0  0  0  0  0
    4.8029   -1.7450   -5.2851 C   0  0  0  0  0
    5.4843   -0.9032   -6.0804 N   0  0  0  0  0
    5.4834    0.3911   -5.7536 C   0  0  0  0  0
    6.1683    1.2848   -6.5686 C   0  0  0  0  0
    6.2016    2.6565   -6.3016 C   0  0  0  0  0
    5.5306    3.1585   -5.1954 C   0  0  0  0  0
    4.8399    2.2814   -4.3634 C   0  0  0  0  0
    4.8187    0.8878   -4.6268 C   0  0  0  0  0
    4.7865   -3.1763   -5.6487 C   0  0  0  0  0
    5.4416   -3.6587   -6.7903 C   0  0  0  0  0
    5.4200   -5.0214   -7.1342 C   0  0  0  0  0
    4.7386   -5.9793   -6.3674 C   0  0  0  0  0
    4.1035   -5.4932   -5.2150 C   0  0  0  0  0
    4.1192   -4.1308   -4.8679 C   0  0  0  0  0
    4.7411   -7.3363   -6.7163 N   0  0  0  0  0
    4.7902   -7.6622   -8.1420 C   0  0  0  0  0
    4.0038   -8.2860   -5.8867 C   0  0  0  0  0
    1.9411   -1.7713    0.9702 H   0  0  0  0  0
    3.4686   -1.1473    1.5686 H   0  0  0  0  0
    3.3915   -1.8789   -0.0438 H   0  0  0  0  0
    4.4543    0.8281    0.5986 H   0  0  0  0  0
    3.4489    1.8818   -0.3694 H   0  0  0  0  0
    5.2747    1.0544   -1.7359 H   0  0  0  0  0
    4.8943   -0.6340   -1.3684 H   0  0  0  0  0
    1.5934   -0.4588   -3.1662 H   0  0  0  0  0
    2.6019   -1.5715   -2.2196 H   0  0  0  0  0
    1.2244    0.9804   -1.2359 H   0  0  0  0  0
    0.7725   -0.6576   -0.8197 H   0  0  0  0  0
    6.6899    0.9024   -7.4436 H   0  0  0  0  0
    6.7451    3.3255   -6.9637 H   0  0  0  0  0
    5.5384    4.2242   -4.9826 H   0  0  0  0  0
    4.3002    2.6780   -3.5055 H   0  0  0  0  0
    5.9915   -2.9725   -7.4328 H   0  0  0  0  0
    5.9783   -5.3118   -8.0191 H   0  0  0  0  0
    3.5612   -6.1582   -4.5502 H   0  0  0  0  0
    3.5958   -3.8232   -3.9637 H   0  0  0  0  0
    5.7469   -7.3721   -8.5893 H   0  0  0  0  0
    3.9699   -7.1794   -8.6856 H   0  0  0  0  0
    4.7004   -8.7431   -8.3035 H   0  0  0  0  0
    4.3341   -8.2436   -4.8428 H   0  0  0  0  0
    4.1855   -9.3151   -6.2177 H   0  0  0  0  0
    2.9245   -8.1034   -5.9398 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 17  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 18  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 15  2  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  2  0  0  0
 16 41  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 45  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 25 46  1  0  0  0
 25 47  1  0  0  0
 25 48  1  0  0  0
 26 49  1  0  0  0
 26 50  1  0  0  0
 26 51  1  0  0  0
M  END

>  <Chemical Name>
NCGC00012408

>  <PubChem CID>
3234986

>  <Formula>
C21H25N5

>  <Molecular Weight>
347.466000

>  <IUPAC Name>
N,N-dimethyl-4-[4-(4-methylpiperazin-1-yl)quinazolin-2-yl]aniline

>  <XlogP>
3.900

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CCN(CC1)C2=NC(=NC3=CC=CC=C32)C4=CC=C(C=C4)N(C)C

>  <Isomeric SMILES>
CN1CCN(CC1)C2=NC(=NC3=CC=CC=C32)C4=CC=C(C=C4)N(C)C

>  <InChI Std. ID>
InChI=1S/C21H25N5/c1-24(2)17-10-8-16(9-11-17)20-22-19-7-5-4-6-18(19)21(23-20)26-14-12-25(3)13-15-26/h4-11H,12-15H2,1-3H3

>  <InChI Key>
ADJQLRFQADUNLT-UHFFFAOYSA-N

