53316308
  -OEChem-04232419282D

 55 57  0     1  0  0  0  0  0999 V2000
    6.3301    4.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -3.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.6340    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 31  1  0  0  0  0
  4 31  1  0  0  0  0
  5 18  1  0  0  0  0
  5 32  1  0  0  0  0
  6 18  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
  9 39  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 19 25  1  0  0  0  0
 19 40  1  0  0  0  0
 20 26  2  0  0  0  0
 20 41  1  0  0  0  0
 21 29  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 27  2  0  0  0  0
 23 45  1  0  0  0  0
 24 28  2  0  0  0  0
 24 31  1  0  0  0  0
 25 30  2  0  0  0  0
 25 46  1  0  0  0  0
 26 30  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53316308

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
729

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7McAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAAABQAAAHwAQAAAADCjBmB4zCIPABACoAiTSbACCAAEgAAAJiIEIBMiIJDqAuRGEMAhukAKIqUeYyOCOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-(ethylamino)-4-(4-fluorophenyl)-6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrimidine-5-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(ethylamino)-4-(4-fluorophenyl)-6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrimidine-5-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-(ethylamino)-4-(4-fluorophenyl)-6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-4<I>H</I>-pyrimidine-5-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 2-(ethylamino)-4-(4-fluorophenyl)-6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrimidine-5-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-(ethylamino)-4-(4-fluorophenyl)-6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrimidine-5-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(ethylamino)-4-(4-fluorophenyl)-6-methyl-1-[3-(trifluoromethyl)benzyl]-4H-pyrimidine-5-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23F4N3O2/c1-4-28-22-29-20(16-8-10-18(24)11-9-16)19(21(31)32-3)14(2)30(22)13-15-6-5-7-17(12-15)23(25,26)27/h5-12,20H,4,13H2,1-3H3,(H,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
NQKOBTFRRMZCDO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
449.17263963

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23F4N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
449.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC1=NC(C(=C(N1CC2=CC(=CC=C2)C(F)(F)F)C)C(=O)OC)C3=CC=C(C=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC1=NC(C(=C(N1CC2=CC(=CC=C2)C(F)(F)F)C)C(=O)OC)C3=CC=C(C=C3)F

> <PUBCHEM_CACTVS_TPSA>
53.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
449.17263963

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  15  3
15  19  8
15  20  8
16  22  8
16  23  8
19  25  8
20  26  8
22  24  8
23  27  8
24  28  8
25  30  8
26  30  8
27  28  8

$$$$