Mrv1652307282022222D          

 17 19  0  0  0  0            999 V2000
    0.3020    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.2375    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
   -0.4125    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    4.4270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    4.4270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  2  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3820

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC(=NC(NC2=CC=CC=C2)=N1)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)

> <INCHI_KEY>
HAORKNGNJCEJBX-UHFFFAOYSA-N

> <FORMULA>
C14H15N3

> <MOLECULAR_WEIGHT>
225.289

> <EXACT_MASS>
225.126597495

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.79011476554563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.2109838139999995

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.630233546093951

> <JCHEM_PKA_STRONGEST_BASIC>
3.1008472374569296

> <JCHEM_POLAR_SURFACE_AREA>
37.81

> <JCHEM_REFRACTIVITY>
67.7367

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyprodinil

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3820

> <NAME>
Cyprodinil

> <CAS>
121552-61-2

> <SYNONYMS>
2-Anilino-4-cyclopropyl-6-methylpyrimidine; 4-Cyclopropyl-6-methyl-N-phenyl-2-Pyrimidinamine; 4-Cyclopropyl-6-methyl-N-phenyl-2-pyrimidinamine, 9CI; 4-Cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine; CGA 219417; Chorus; Unix

> <TYPES>
Organic Compound; Pesticide; Amine; Food Toxin; Metabolite; Synthetic Compound; Fungicide

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