658308
  -OEChem-05032420202D

 45 47  0     0  0  0  0  0  0999 V2000
    3.7320    1.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.6682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5738   -0.2614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.6682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.8318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7648   -1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7429   -1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429   -1.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0216   -2.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2375   -0.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9951   -2.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6068   -1.8711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5609   -2.7467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4365   -2.7926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    1.1418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3023   -1.5167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8541   -0.8352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1726   -0.2834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.4782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482    2.3318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.9518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082    2.3318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.3569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.3569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.8688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 29  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 18 21  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
658308

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
388

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAAB8AAAHgAYAAAACAyhlgIz9pbIFACiASZiZACSjCkhIqAdmCA2bJiMLmLE+duGvCjs2BPI6CewQAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,5-dimethylpyrazol-1-yl)-N-(4-ethoxyphenyl)-6-methyl-pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3,5-dimethyl-1-pyrazolyl)-N-(4-ethoxyphenyl)-6-methyl-4-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3,5-dimethylpyrazol-1-yl)-<I>N</I>-(4-ethoxyphenyl)-6-methylpyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
2-(3,5-dimethylpyrazol-1-yl)-N-(4-ethoxyphenyl)-6-methylpyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3,5-dimethylpyrazol-1-yl)-N-(4-ethoxyphenyl)-6-methyl-pyrimidin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(3,5-dimethylpyrazol-1-yl)-6-methyl-pyrimidin-4-yl]-p-phenetyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21N5O/c1-5-24-16-8-6-15(7-9-16)20-17-11-12(2)19-18(21-17)23-14(4)10-13(3)22-23/h6-11H,5H2,1-4H3,(H,19,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
XKJYQGQMUPMJPB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
323.17461031

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
323.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)NC2=NC(=NC(=C2)C)N3C(=CC(=N3)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)NC2=NC(=NC(=C2)C)N3C(=CC(=N3)C)C

> <PUBCHEM_CACTVS_TPSA>
64.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.17461031

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  8
12  17  8
12  18  8
13  15  8
17  20  8
18  21  8
19  20  8
19  21  8
2  3  8
2  7  8
3  10  8
5  11  8
5  8  8
6  13  8
6  8  8
7  9  8
9  10  8

$$$$