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Common name


pyrimethanil

Formula


C12H13N3

CAS


53112-28-0

IUPAC name


4,6-dimethyl-N-phenyl-2-pyrimidinamine

SMILES


Cc1cc(C)nc(n1)Nc1ccccc1

INCHI


InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)

Physicochemical Properties

Molecular weight:

199.111

Molar refractivity:

66.114

Num. bonds:

16

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

15

Num. nitrogen atom:

3

Num. oxygen atoms:

0

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

3

Num. H-bond donors:

1

Complexity of system:

46.03

Lipophilicity

ALogP:

0.61

MLogP:

2.45

XLogP:

0.858

Water Solubility

CLogS:

-4.092

Geometric

PPSA-1:

371.94

PNSA-1:

165.493

RPCS:

2.5

RNCS:

2.739

THSA:

482.199

TPSA:

55.234

RHSA:

0.897

RPSA:

0.103

Electrostatic

RPCG:

0.204

RNCG:

0.225

Flexibility

Num. Rot. bonds: 2

2

Frac. of Rot. bonds:

0.125

AgroPAD

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

12

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

37.81
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.634

QEF:

0.593

Gau:

6.72234