
 CHEMBL353973

 45 46  0  0  0  0  0  0  0  0999 V2000
    2.1917    2.3863   -2.4833 C   0  0  0  0  0
    2.2477    2.0834   -0.9939 C   0  0  0  0  0
    3.2175    1.0251   -0.6915 N   0  0  0  0  0
    2.7701   -0.3653   -0.7622 C   0  0  0  0  0
    3.1232   -1.0259   -2.0881 C   0  0  0  0  0
    4.5443    1.3972   -0.4996 C   0  0  0  0  0
    4.8565    2.7088   -0.5375 N   0  0  0  0  0
    6.1350    3.1076   -0.3890 C   0  0  0  0  0
    7.1326    2.2353   -0.1845 N   0  0  0  0  0
    6.8285    0.9301   -0.1150 C   0  0  0  0  0
    5.5398    0.4703   -0.2691 C   0  0  0  0  0
    7.9706   -0.0205    0.0670 C   0  0  0  0  0
    6.4211    4.4943   -0.4630 N   0  0  0  0  0
    7.8535    4.8179   -0.2962 C   0  0  0  0  0
    8.6593    4.5085   -1.5566 C   0  0  0  0  0
    5.5812    5.4924    0.1096 C   0  0  0  0  0
    5.3642    6.7448   -0.5050 C   0  0  0  0  0
    4.6162    7.7450    0.1303 C   0  0  0  0  0
    4.0585    7.5029    1.3823 C   0  0  0  0  0
    4.2273    6.2674    1.9984 C   0  0  0  0  0
    4.9797    5.2733    1.3647 C   0  0  0  0  0
    2.9687    8.9940    2.3353 I   0  0  0  0  0
    6.0214    7.1515   -2.2443 Br  0  0  0  0  0
    1.5565    3.2592   -2.6686 H   0  0  0  0  0
    1.7636    1.5465   -3.0402 H   0  0  0  0  0
    3.1856    2.5922   -2.8972 H   0  0  0  0  0
    1.2493    1.7760   -0.6604 H   0  0  0  0  0
    2.4606    3.0008   -0.4320 H   0  0  0  0  0
    1.6810   -0.4144   -0.6339 H   0  0  0  0  0
    3.1796   -0.9459    0.0725 H   0  0  0  0  0
    2.6260   -0.5313   -2.9271 H   0  0  0  0  0
    2.8009   -2.0726   -2.0819 H   0  0  0  0  0
    4.1981   -1.0090   -2.2871 H   0  0  0  0  0
    5.3430   -0.5905   -0.2194 H   0  0  0  0  0
    7.6351   -0.9761    0.4829 H   0  0  0  0  0
    8.7094    0.4018    0.7551 H   0  0  0  0  0
    8.4536   -0.2063   -0.8979 H   0  0  0  0  0
    8.2823    4.3015    0.5729 H   0  0  0  0  0
    7.9972    5.8865   -0.0852 H   0  0  0  0  0
    8.6634    3.4434   -1.8012 H   0  0  0  0  0
    9.6997    4.8190   -1.4187 H   0  0  0  0  0
    8.2611    5.0404   -2.4255 H   0  0  0  0  0
    4.4708    8.7056   -0.3583 H   0  0  0  0  0
    3.7900    6.0596    2.9720 H   0  0  0  0  0
    5.1113    4.3199    1.8723 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 34  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 16  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 23  1  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 44  1  0  0  0
 21 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL353973

>  <PubChem CID>
10576982

>  <Formula>
C17H22BrIN4

>  <Molecular Weight>
489.199000

>  <IUPAC Name>
2-N-(2-bromo-4-iodophenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN(CC)C1=NC(=NC(=C1)C)N(CC)C2=C(C=C(C=C2)I)Br

>  <Isomeric SMILES>
CCN(CC)C1=NC(=NC(=C1)C)N(CC)C2=C(C=C(C=C2)I)Br

>  <InChI Std. ID>
InChI=1S/C17H22BrIN4/c1-5-22(6-2)16-10-12(4)20-17(21-16)23(7-3)15-9-8-13(19)11-14(15)18/h8-11H,5-7H2,1-4H3

>  <InChI Key>
BEDIYAIJWSUPPK-UHFFFAOYSA-N

