Chemical substance record

Pyrimethanil

53112-28-0C₁₂H₁₃N₃199.257 g/mol

Organic/Inorganic Small MoleculeChEBI source record

A member of the class of aminopyrimidines that is N-phenylpyrimidin-2-amine carrying two additional methyl substituents at positions 4 and 6. A fungicide used to control grey mould on fruit, vegetables and ornamentals as well as leaf scab on pome fruit. Also commonly employed to control Botrytis cinerea throughout the winemaking process in grapes, must, fermenting must and wine. — ChEBI

Safety references

Safety documents & references

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Identity & molecular properties

Source-linked values

CAS number	53112-28-0	ChEBI ↗
Molecular formula	C₁₂H₁₃N₃	ChEBI ↗
Molar mass	199.257 g/mol	ChEBI ↗
Monoisotopic mass	199.11095 Da	ChEBI ↗
Formal charge	0	ChEBI ↗
ChEBI identifier	CHEBI:8674	ChEBI ↗

Cross-source molecular data

PubChem

Molar mass	199.25 g/mol	PubChem ↗
Exact mass	199.110947427 Da	PubChem ↗
Computed XLogP	2.9	PubChem ↗
Topological polar surface area (Å²)	37.8	PubChem ↗
H-bond donors	1	PubChem ↗
H-bond acceptors	3	PubChem ↗
Rotatable bonds	2	PubChem ↗

PubChem computed values are shown separately from the ChEBI record. An exact InChIKey match was used to connect the records. Molecular descriptors do not describe a supplied product’s purity, particle size or performance.

Names & structural identifiers

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Source preferred name

pyrimethanil

IUPAC name

4,6-dimethyl-N-phenylpyrimidin-2-amine

InChIKey

ZLIBICFPKPWGIZ-UHFFFAOYSA-N

SMILES

Cc1cc(C)nc(Nc2ccccc2)n1

InChI

InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)

Names & synonyms

4,6-dimethyl-N-phenylpyrimidin-2-amine

Names are supplied by ChEBI. Trade names and related synonyms may describe a broader product context.

Classification & relationships

ChEBI ontology

aminopyrimidineChEBI parent class · 38338 ↗secondary amino compoundChEBI parent class · 50995 ↗anilinopyrimidine fungicideChEBI parent class · 87208 ↗

organic heterocyclic compound organic molecular entity

Roles recorded in ChEBI

xenobioticaryl hydrocarbon receptor agonistenvironmental contaminantantifungal agrochemical

Database role annotations describe reported biological or chemical roles; they are not product approvals or recommendations for use.

Mass ↔ amount of substance

Calculated from sourced mass

Amount

Input unit

Equivalent amount

0.00501864 mol

Uses 199.257 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.

Elemental composition

Theoretical mass fractions

C

Carbon · 12 atoms

72.33%

N

Nitrogen · 3 atoms

21.09%

H

Hydrogen · 13 atoms

6.58%

Calculated theoretical mass fractions from the reported formula and PubChem periodic-table atomic masses. These are not assay or purity results.

Research & patent references

Selected source associations

Analysis of imidacloprid and pyrimethanil in shallot (Allium ascalonicum) grown under greenhouse conditions using tandem mass spectrometry: establishment of pre-harvest residue limits. ↗Biomedical chromatography : BMC · 2013 Apr · PMID 22949075

Life stage-specific effects of the fungicide pyrimethanil and temperature on the snail Physella acuta (Draparnaud, 1805) disclose the pitfalls for the aquatic risk assessment under global climate change. ↗Environmental pollution (Barking, Essex : 1987) · 2013 Mar · PMID 23246620

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Sources & record history

Checked 27 Sep 2026

Identity, formula, mass, synonyms & ontologyEMBL-EBI ChEBI · CHEBI:8674

Release 255, 9 September 2026. ChEBI three-star (manually annotated) source entry. View original record ↗ · CC BY 4.0

Additional molecular descriptorsNCBI PubChem · CID 91650 · retrieved 2026-09-27

PubCAS formats source data, connects references and computes explicitly labelled conversions. CAS cross-references are supplied by ChEBI; they do not constitute CAS verification or endorsement.

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