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Common name


triflumezopyrim

Formula


C20H13F3N4O2

CAS


1263133-33-0

IUPAC name


2,4-dioxo-1-(5-pyrimidinylmethyl)-3-[3-(trifluoromethyl)phenyl]-2H-pyrido[1,2-a]pyrimidinium inner salt

SMILES


c1cc[n+]2c(c1)n(Cc1cncnc1)c(=O)c(c1cccc(c1)C(F)(F)F)c2[O-]

INCHI


InChI=1S/C20H13F3N4O2/c21-20(22,23)15-5-3-4-14(8-15)17-18(28)26-7-2-1-6-16(26)27(19(17)29)11-13-9-24-12-25-10-13/h1-10,12H,11H2

Physicochemical Properties

Molecular weight:

398.338

Molar refractivity:

106.147

Num. bonds:

32

Num. double bonds:

11

Num. triple bonds:

0

Num. heavy atoms:

29

Num. nitrogen atom:

4

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

3

Num. H-bond acc:

5

Num. H-bond donors:

1

Complexity of system:

212.09

Lipophilicity

ALogP:

0.816

MLogP:

2.67

XLogP:

1.57

Water Solubility

CLogS:

-5.479

Geometric

PPSA-1:

PNSA-1:

RPCS:

RNCS:

THSA:

TPSA:

RHSA:

RPSA:

Electrostatic

RPCG:

RNCG:

Flexibility

Num. Rot. bonds:

4

Frac. of Rot. bonds:

0.125

Photostability

Num. arom. bonds:

13

Num. arom. atoms:

14

Num. arom. rings:

4

Num. rings:

4

Topological

topoRadius:

6

topoDiameter:

12

TopoPSA:

66.32
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

0.635

QEI:

0.331

Gau:

4.625