
 MLS000040640

 50 52  0  0  0  0  0  0  0  0999 V2000
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    2.3872    1.7695    0.2318 O   0  0  0  0  0
    4.2820    3.1760    0.1707 C   0  0  0  0  0
    3.5106    4.3080    0.0011 C   0  0  0  0  0
    3.9953    5.5616    0.0309 N   0  0  0  0  0
    5.3176    5.6831    0.2575 C   0  0  0  0  0
    6.1390    4.6253    0.4627 N   0  0  0  0  0
    5.6330    3.3741    0.4210 C   0  0  0  0  0
    6.4704    2.3049    0.7614 N   0  0  0  0  0
    7.8993    2.5624    0.9880 C   0  0  0  0  0
    8.7083    2.2046   -0.2684 C   0  0  0  0  0
   10.2157    2.2747   -0.0221 C   0  0  0  0  0
   10.6346    1.4234    1.1729 C   0  0  0  0  0
    9.8515    1.8029    2.4245 C   0  0  0  0  0
    8.3461    1.7108    2.1875 C   0  0  0  0  0
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    5.2374    8.2318    0.0843 C   0  0  0  0  0
    6.1982    9.2113    0.2309 C   0  0  0  0  0
    7.3943    8.5273    0.5049 C   0  0  0  0  0
    7.2184    7.2043    0.5270 N   0  0  0  0  0
    8.7375    9.1030    0.7504 C   0  0  0  0  0
    3.7933    8.3843   -0.2256 C   0  0  0  0  0
    2.9132   -2.0885   -0.5242 H   0  0  0  0  0
    2.5287   -0.7810    0.6042 H   0  0  0  0  0
    4.1594   -1.4451    0.5753 H   0  0  0  0  0
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    4.4023   -0.6373   -1.8170 H   0  0  0  0  0
    2.4404    4.2403   -0.1840 H   0  0  0  0  0
    6.2901    1.4912    0.1747 H   0  0  0  0  0
    8.0990    3.6086    1.2524 H   0  0  0  0  0
    8.4422    2.8801   -1.0903 H   0  0  0  0  0
    8.4515    1.1912   -0.6041 H   0  0  0  0  0
   10.7517    1.9377   -0.9169 H   0  0  0  0  0
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   10.4678    0.3633    0.9448 H   0  0  0  0  0
   11.7082    1.5448    1.3570 H   0  0  0  0  0
   10.1355    1.1435    3.2524 H   0  0  0  0  0
   10.1149    2.8247    2.7252 H   0  0  0  0  0
    8.0679    0.6609    2.0286 H   0  0  0  0  0
    7.8165    2.0396    3.0905 H   0  0  0  0  0
    6.0484   10.2789    0.1481 H   0  0  0  0  0
    8.7042   10.1973    0.7438 H   0  0  0  0  0
    9.4407    8.7804   -0.0238 H   0  0  0  0  0
    9.1207    8.7828    1.7246 H   0  0  0  0  0
    3.5380    9.4406   -0.3660 H   0  0  0  0  0
    3.1723    8.0074    0.5931 H   0  0  0  0  0
    3.5305    7.8650   -1.1528 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
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M  END

>  <Chemical Name>
MLS000040640

>  <PubChem CID>
662276

>  <Formula>
C18H25N5O2

>  <Molecular Weight>
343.431000

>  <IUPAC Name>
ethyl 4-(cyclohexylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC(=O)C1=CN=C(N=C1NC2CCCCC2)N3C(=CC(=N3)C)C

>  <Isomeric SMILES>
CCOC(=O)C1=CN=C(N=C1NC2CCCCC2)N3C(=CC(=N3)C)C

>  <InChI Std. ID>
InChI=1S/C18H25N5O2/c1-4-25-17(24)15-11-19-18(23-13(3)10-12(2)22-23)21-16(15)20-14-8-6-5-7-9-14/h10-11,14H,4-9H2,1-3H3,(H,19,20,21)

>  <InChI Key>
CHDHJASAMSWOTG-UHFFFAOYSA-N

