Mrv0541 09271209582D          
 
 19 19  0  0  0  0            999 V2000
    7.4664   -8.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4664   -9.7765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1809  -10.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8954   -9.7765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8954   -8.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1809   -8.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6209   -8.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3311   -8.9424    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.0456   -9.3549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7436   -8.2279    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9104   -9.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7633   -8.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4713  -10.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7519   -8.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1809  -11.0139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4565  -11.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8854  -11.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5851  -11.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7470  -11.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
  1 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003485

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN(CC)C1=NC(OP(=S)(OC)OC)=CC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3

> <INCHI_KEY>
QHOQHJPRIBSPCY-UHFFFAOYSA-N

> <FORMULA>
C11H20N3O3PS

> <MOLECULAR_WEIGHT>
305.334

> <EXACT_MASS>
305.096298723

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.710138228587727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O-2-(diethylamino)-6-methylpyrimidin-4-yl O,O-dimethyl phosphorothioate

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
2.964369507333334

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.086245122297329

> <JCHEM_POLAR_SURFACE_AREA>
56.710000000000015

> <JCHEM_REFRACTIVITY>
81.3084

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-2-(diethylamino)-6-methylpyrimidin-4-yl O,O-dimethyl phosphorothioate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4525

> <NAME>
Pirimiphos-methyl

> <CAS>
29232-93-7

> <SYNONYMS>
O-(2-(Diethylamino)-6-methyl-4-pyrimidinyl)-O,O-dim; O-2-(diethylamino)-6-methylpyrimidin-4-yl O,O-dimethyl phosphorothioate; O-[2-(Diethylamino)-6-methylpyrimidin-4-yl] O,O-dimethyl thiophosphate, Pirimifosmethyl; Pirimiphos methyl; Pirimiphosmethyl; Pyrimiphos methyl

> <TYPES>
Organic Compound; Pesticide; Ester; Insecticide; Industrial/Workplace Toxin; Synthetic Compound

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