Responsive image

Common name


bupirimate

Formula


C13H24N4O3S

CAS


41483-43-6

IUPAC name


5-butyl-2-(ethylamino)-6-methyl-4-pyrimidinyl dimethylsulfamate

SMILES


CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C

INCHI


InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16)

Physicochemical Properties

Molecular weight:

316.157

Molar refractivity:

79.32

Num. bonds:

21

Num. double bonds:

5

Num. triple bonds:

0

Num. heavy atoms:

21

Num. nitrogen atom:

4

Num. oxygen atoms:

3

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

6

Num. H-bond donors:

1

Complexity of system:

21.08

Lipophilicity

ALogP:

-1.114

MLogP:

2.01

XLogP:

0.554

Water Solubility

CLogS:

-4.243

Geometric

PPSA-1:

524.726

PNSA-1:

178.34

RPCS:

3.817

RNCS:

0.994

THSA:

657.016

TPSA:

46.049

RHSA:

0.935

RPSA:

0.065

Electrostatic

RPCG:

0.205

RNCG:

0.153

Flexibility

Num. Rot. bonds: 8

8

Frac. of Rot. bonds:

0.381

AgroPAD

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

92.8
Responsive image

Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.227

QEF:

0.32

Gau:

5.7146