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Common name


pyrimitate

Formula


C11H20N3O3PS

CAS


5221-49-8

IUPAC name


O-[2-(dimethylamino)-6-methyl-4-pyrimidinyl] O,O-diethyl phosphorothioate

SMILES


CCOP(=S)(OCC)Oc1cc(C)nc(n1)N(C)C

INCHI


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

Physicochemical Properties

Molecular weight:

305.334

Molar refractivity:

79.186

Num. bonds:

19

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

19

Num. nitrogen atom:

3

Num. oxygen atoms:

3

Num. sulphur atoms :

1

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

5

Num. H-bond donors:

0

Complexity of system:

19.08

Lipophilicity

ALogP:

1.381

MLogP:

1.79

XLogP:

2.46

Water Solubility

CLogS:

-3.013

Geometric

PPSA-1:

594.478

PNSA-1:

151.506

RPCS:

2.907

RNCS:

2.968

THSA:

667.747

TPSA:

78.237

RHSA:

0.895

RPSA:

0.105

Electrostatic

RPCG:

0.182

RNCG:

0.187

Flexibility

Num. Rot. bonds:

7

Frac. of Rot. bonds:

0.368

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

98.61
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.763

QEI:

0.834

Gau:

6.158