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Common name


mepanipyrim

Formula


C14H13N3

CAS


110235-47-7

IUPAC name


4-methyl-N-phenyl-6-(1-propynyl)-2-pyrimidinamine

SMILES


CC#Cc1cc(C)nc(Nc2ccccc2)n1

INCHI


InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17)

Physicochemical Properties

Molecular weight:

223.111

Molar refractivity:

74.447

Num. bonds:

18

Num. double bonds:

6

Num. triple bonds:

1

Num. heavy atoms:

17

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:

52.03

Lipophilicity

ALogP:

1.403

MLogP:

2.67

XLogP:

1.729

Water Solubility

CLogS:

-4.178

Geometric

PPSA-1:

378.647

PNSA-1:

224.341

RPCS:

1.799

RNCS:

1.63

THSA:

557.432

TPSA:

45.555

RHSA:

0.924

RPSA:

0.076

Electrostatic

RPCG:

0.187

RNCG:

0.205

Flexibility

Num. Rot. bonds: 2

2

Frac. of Rot. bonds:

0.111

AgroPAD

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

12

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

37.81
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.634

QEF:

0.603

Gau:

6.18531