
 MLS000105277

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    5.4884    4.0871   -0.3905 C   0  0  0  0  0
    6.5978    4.7588   -1.1007 N   0  0  0  0  0
    7.8742    4.0093   -1.0076 C   0  0  0  0  0
    7.9055    2.6470   -1.7332 C   0  0  0  0  0
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    6.2746    4.8904   -2.5442 C   0  0  0  0  0
    7.4359    1.5240   -3.7736 C   0  0  0  0  0
    6.4379    1.2321   -4.6276 N   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS000105277

>  <PubChem CID>
199200

>  <Formula>
C17H22N4O2

>  <Molecular Weight>
314.389000

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

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC(=C(C=C1)CN2CCN(CC2)C3=NC=CC=N3)OC

>  <Isomeric SMILES>
COC1=CC(=C(C=C1)CN2CCN(CC2)C3=NC=CC=N3)OC

>  <InChI Std. ID>
InChI=1S/C17H22N4O2/c1-22-15-5-4-14(16(12-15)23-2)13-20-8-10-21(11-9-20)17-18-6-3-7-19-17/h3-7,12H,8-11,13H2,1-2H3

>  <InChI Key>
CDJMANXRRPUKJG-UHFFFAOYSA-N

