
 SR-01000201524

 47 49  0  0  0  0  0  0  0  0999 V2000
    4.1190    2.9421    0.3202 C   0  0  0  0  0
    4.2451    1.5035    0.7627 C   0  0  0  0  0
    3.1258    0.6383    0.7873 C   0  0  0  0  0
    3.3088   -0.6957    1.1922 C   0  0  0  0  0
    4.5585   -1.1802    1.5686 C   0  0  0  0  0
    5.6673   -0.3388    1.5638 C   0  0  0  0  0
    5.5246    1.0040    1.1485 C   0  0  0  0  0
    6.7296    1.9176    1.2013 C   0  0  0  0  0
    6.9245   -0.7254    1.9551 O   0  0  0  0  0
    7.1083   -2.0861    2.3245 C   0  0  0  0  0
    1.7117    1.0653    0.4203 C   0  0  0  0  0
    1.4452    1.1246   -1.0287 N   0  0  0  0  0
    1.5095   -0.2016   -1.6883 C   0  0  0  0  0
    0.4162   -1.2094   -1.2628 C   0  0  0  0  0
   -0.9290   -0.6225   -1.3423 N   0  0  0  0  0
   -1.0842    0.7495   -0.8396 C   0  0  0  0  0
    0.0855    1.6619   -1.2846 C   0  0  0  0  0
   -1.9380   -1.4923   -0.9131 C   0  0  0  0  0
   -3.1162   -0.9785   -0.5125 N   0  0  0  0  0
   -4.0723   -1.8348   -0.1048 C   0  0  0  0  0
   -3.9103   -3.1946   -0.0753 C   0  0  0  0  0
   -2.6857   -3.6369   -0.5009 C   0  0  0  0  0
   -1.7013   -2.8174   -0.9160 N   0  0  0  0  0
    3.0888    3.2693    0.1722 H   0  0  0  0  0
    4.6427    3.0864   -0.6305 H   0  0  0  0  0
    4.5471    3.6092    1.0766 H   0  0  0  0  0
    2.4631   -1.3788    1.2228 H   0  0  0  0  0
    4.6242   -2.2192    1.8710 H   0  0  0  0  0
    6.7008    2.6794    0.4175 H   0  0  0  0  0
    7.6649    1.3705    1.0439 H   0  0  0  0  0
    6.7729    2.4110    2.1777 H   0  0  0  0  0
    8.1618   -2.2226    2.5863 H   0  0  0  0  0
    6.8843   -2.7566    1.4881 H   0  0  0  0  0
    6.5122   -2.3397    3.2074 H   0  0  0  0  0
    1.5308    2.0486    0.8725 H   0  0  0  0  0
    1.0027    0.4057    0.9358 H   0  0  0  0  0
    2.4992   -0.6533   -1.5580 H   0  0  0  0  0
    1.4202   -0.0379   -2.7714 H   0  0  0  0  0
    0.4929   -2.0767   -1.9309 H   0  0  0  0  0
    0.6172   -1.5569   -0.2423 H   0  0  0  0  0
   -2.0111    1.1926   -1.2260 H   0  0  0  0  0
   -1.1451    0.7510    0.2564 H   0  0  0  0  0
   -0.0071    1.8440   -2.3641 H   0  0  0  0  0
   -0.0204    2.6472   -0.8143 H   0  0  0  0  0
   -5.0042   -1.3723    0.2069 H   0  0  0  0  0
   -4.6884   -3.8668    0.2543 H   0  0  0  0  0
   -2.4458   -4.6954   -0.5246 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 11  1  0  0  0
  4  5  2  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  8 29  1  0  0  0
  8 30  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
M  END

>  <Chemical Name>
SR-01000201524

>  <PubChem CID>
791369

>  <Formula>
C18H24N4O

>  <Molecular Weight>
312.417000

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

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CC(=C1C)OC)CN2CCN(CC2)C3=NC=CC=N3

>  <Isomeric SMILES>
CC1=C(C=CC(=C1C)OC)CN2CCN(CC2)C3=NC=CC=N3

>  <InChI Std. ID>
InChI=1S/C18H24N4O/c1-14-15(2)17(23-3)6-5-16(14)13-21-9-11-22(12-10-21)18-19-7-4-8-20-18/h4-8H,9-13H2,1-3H3

>  <InChI Key>
IFZHSFXLDNNMOM-UHFFFAOYSA-N

