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Common name


dimethirimol

Formula


C11H19N3O

CAS


5221-53-4

IUPAC name


5-butyl-2-(dimethylamino)-6-methyl-4(1H)-pyrimidinone

SMILES


CCCCc1c(C)nc(nc1O)N(C)C

INCHI


InChI=1S/C11H19N3O/c1-5-6-7-9-8(2)12-11(14(3)4)13-10(9)15/h5-7H2,1-4H3,(H,12,13,15)

Physicochemical Properties

Molecular weight:

209.153

Molar refractivity:

59.116

Num. bonds:

15

Num. double bonds:

3

Num. triple bonds:

0

Num. heavy atoms:

15

Num. nitrogen atom:

3

Num. oxygen atoms:

1

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:

15.04

Lipophilicity

ALogP:

-0.679

MLogP:

2.23

XLogP:

2.046

Water Solubility

CLogS:

-3.184

Geometric

PPSA-1:

467.426

PNSA-1:

172.42

RPCS:

2.305

RNCS:

9.271

THSA:

575.713

TPSA:

64.134

RHSA:

0.9

RPSA:

0.1

Electrostatic

RPCG:

0.178

RNCG:

0.279

Flexibility

Num. Rot. bonds: 4

4

Frac. of Rot. bonds:

0.267

AgroPAD

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

49.25
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.685

QEF:

0.56

Gau:

6.35245