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Common name


ethirimol

Formula


C11H19N3O

CAS


23947-60-6

IUPAC name


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

SMILES


CCCCc1c(C)[nH]c(=NCC)nc1O

INCHI


InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h4-7H2,1-3H3,(H2,12,13,14,15)

Physicochemical Properties

Molecular weight:

208.145

Molar refractivity:

45.888

Num. bonds:

15

Num. double bonds:

1

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:

3

Complexity of system:

15.04

Lipophilicity

ALogP:

-0.824

MLogP:

2.23

XLogP:

2.89

Water Solubility

CLogS:

-3.917

Geometric

PPSA-1:

465.604

PNSA-1:

172.733

RPCS:

1.915

RNCS:

7.881

THSA:

561.334

TPSA:

77.003

RHSA:

0.879

RPSA:

0.121

Electrostatic

RPCG:

0.149

RNCG:

0.26

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:

0

Num. rings:

1

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

64.17
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.264

QEF:

0.334

Gau:

5.9308