67559064
  -OEChem-05082417502D

 46 48  0     1  0  0  0  0  0999 V2000
    4.7320   -0.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.3170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7320    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395    1.5841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750    3.4476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    3.4476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    2.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923    1.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410   -2.5815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410   -1.7845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.1410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    0.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -0.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -1.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -2.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560   -3.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -3.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741    1.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541    2.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611   -2.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671   -1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -3.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671   -2.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  2  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 22  2  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67559064

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
364

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAGAAAAAAAAAA8QAAAAAAAAAABwAAAHAAQAAAADQiBFgAz0JdIEACgASRiZACCgCkhAqAJmCAwZJiIKCLA2dGEJAhokALIyCcQgAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N2'-(4-cyclopropyl-6-methyl-pyrimidin-2-yl)-N2'-phenyl-butane-2,2-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N2'-(4-cyclopropyl-6-methyl-2-pyrimidinyl)-N2'-phenylbutane-2,2-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-<I>N</I>&apos;-(4-cyclopropyl-6-methylpyrimidin-2-yl)-2-<I>N</I>&apos;-phenylbutane-2,2-diamine

> <PUBCHEM_IUPAC_NAME>
2-N'-(4-cyclopropyl-6-methylpyrimidin-2-yl)-2-N'-phenylbutane-2,2-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N2'-(4-cyclopropyl-6-methyl-pyrimidin-2-yl)-N2'-phenyl-butane-2,2-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1-amino-1-methyl-propyl)-(4-cyclopropyl-6-methyl-pyrimidin-2-yl)-phenyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24N4/c1-4-18(3,19)22(15-8-6-5-7-9-15)17-20-13(2)12-16(21-17)14-10-11-14/h5-9,12,14H,4,10-11,19H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
MEBILRNNRKKEMD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
296.20009678

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24N4

> <PUBCHEM_MOLECULAR_WEIGHT>
296.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)(N)N(C1=CC=CC=C1)C2=NC(=CC(=N2)C3CC3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)(N)N(C1=CC=CC=C1)C2=NC(=CC(=N2)C3CC3)C

> <PUBCHEM_CACTVS_TPSA>
55

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.20009678

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  13  8
15  18  8
15  19  8
18  20  8
19  21  8
2  11  8
2  8  8
20  22  8
21  22  8
3  11  8
3  13  8
9  4  3
8  10  8

$$$$