68755
  -OEChem-05082417572D

 43 44  0     0  0  0  0  0  0999 V2000
    7.7331    2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    3.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    4.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    4.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    3.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    1.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091    2.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    2.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    1.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  2  0  0  0  0
  4 22  1  0  0  0  0
  5 19  1  0  0  0  0
  5 22  2  0  0  0  0
  6 18  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7 22  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68755

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
330

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAQAAAADAzBmgY/9pdIFACgAjZnZACCiCkxIKAB2CAvTJiOL6LE+duFNChtwBdY6CeQ4PwOCAABCAAAEAAQAAIQAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[[4-(dimethylamino)-3,5-dimethoxy-phenyl]methyl]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
5-[[4-(dimethylamino)-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[[4-(dimethylamino)-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
5-[[4-(dimethylamino)-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[[4-(dimethylamino)-3,5-dimethoxy-phenyl]methyl]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxy-phenyl]-dimethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H21N5O2/c1-20(2)13-11(21-3)6-9(7-12(13)22-4)5-10-8-18-15(17)19-14(10)16/h6-8H,5H2,1-4H3,(H4,16,17,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
QBQMXWZTRRWPGK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.5

> <PUBCHEM_EXACT_MASS>
303.16952493

> <PUBCHEM_MOLECULAR_FORMULA>
C15H21N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
303.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=C(C=C(C=C1OC)CC2=CN=C(N=C2N)N)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=C(C=C(C=C1OC)CC2=CN=C(N=C2N)N)OC

> <PUBCHEM_CACTVS_TPSA>
99.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
303.16952493

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  13  8
12  14  8
15  18  8
15  19  8
4  18  8
4  22  8
5  19  8
5  22  8
8  13  8
8  14  8
9  11  8
9  12  8

$$$$