Mrv0541 02241205002D          

 16 16  0  0  0  0            999 V2000
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9 16  2  0  0  0  0
  4 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0915

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC1=NC(C)=CC(OC(=O)N(C)C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N3O2/c1-5-6-9-12-8(2)7-10(13-9)16-11(15)14(3)4/h7H,5-6H2,1-4H3

> <INCHI_KEY>
CQRUIYKYVFQBRT-UHFFFAOYSA-N

> <FORMULA>
C11H17N3O2

> <MOLECULAR_WEIGHT>
223.2716

> <EXACT_MASS>
223.132076803

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.407816593199218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methyl-2-propylpyrimidin-4-yl N,N-dimethylcarbamate

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
2.229132377666666

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.368877763475851

> <JCHEM_POLAR_SURFACE_AREA>
55.32

> <JCHEM_REFRACTIVITY>
61.082100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methyl-2-propylpyrimidin-4-yl N,N-dimethylcarbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0915

> <NAME>
6-Methyl-2-propyl-4-pyrimidinyl dimethylcarbamate

> <CAS>
2532-49-2

> <SYNONYMS>
2-n-Propyl 4-methylpyrimidyl-(6) N,N-dimethyl carbamate; 6-Methyl-2-propyl-4-pyrimidinyl dimethyl carbamate; 6-Methyl-2-propyl-4-pyrimidinyl dimethylcarbamic acid; Caswell No. 575AA; Pyramat; Pyramate

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Amine; Ester; Carbamate; Synthetic Compound

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