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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL540677
CHEMBL540677
Compound Name PYRIMETHANIL
ChEMBL Synonyms Pyrimethanil
Max Phase 0
Trade Names
Molecular Formula C12H13N3

Additional synonyms for CHEMBL540677 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(C)nc(Nc2ccccc2)n1
Standard InChI InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/ ...
Download InChI
Standard InChI Key ZLIBICFPKPWGIZ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL540677

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
199.3 199.1109 2.69 2 37.81 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.01 2.56 2.56 2 15 0.81

Structural Alerts

There are no structural alerts for CHEMBL540677

Compound Cross References

FRAC D - AMINO ACIDS AND PROTEIN SYNTHESIS
D1 - METHIONINE BIOSYNTHESIS (PROPOSED) (CGS GENE)
D19 - AP - FUNGICIDES (ANILINO-PYRIMIDINES)
D19A - ANILINO-PYRIMIDINES
D19A3 - PYRIMETHANIL
ChemSpider ChemSpider:ZLIBICFPKPWGIZ-UHFFFAOYSA-N
PubChem SID: 144211125 SID: 26757726
Wikipedia Pyrimethanil

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL540677



ACToR 53112-28-0
ChEBI 8674
eMolecules 510744
EPA CompTox Dashboard DTXSID8034877
FDA SRS 6IA5HP6C8Z
Human Metabolome Database HMDB0033135
IBM Patent System 0C7EE6241F1E46ABF3734B93E1B53970
KEGG Ligand C11180
Mcule MCULE-1726790864
MolPort MolPort-000-177-589
Nikkaji J682.443I
PubChem 91650
PubChem: Thomson Pharma 14748680
SureChEMBL SCHEMBL20817
ZINC ZINC000000967734

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/ZLIBICFPKPWGIZ-UHFFFAOYSA-N spacer
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