Compound: Pyrimethanil
SMILES: n1c(nc(C)cc1C)Nc2ccccc2
InChIKey: ZLIBICFPKPWGIZ-UHFFFAOYSA-N
Synonyms: Pyrimethanil, 53112-28-0, 4,6-dimethyl-N-phenyl-2-pyrimidinamine, 4,6-dimethyl-N-phenylpyrimidin-2-amine, Scala, 2-Pyrimidinamine, 4,6-dimethyl-N-phenyl-, DTXSID8034877, 6IA5HP6C8Z, N-(4,6-dimethylpyrimidin-2-yl)aniline, SN 100309, CHEBI:8674, DTXCID6014877, RefChem:177750, 610-963-4, Pyrimethanil [ISO], 2-Anilino-4,6-dimethylpyrimidine, MFCD00172113, 4,6-dimethyl-N-phenyl-pyrimidin-2-amine, Pyrimethanil 100 microg/mL in Methanol, Pyrimethanil 10 microg/mL in Cyclohexane, 4,6-dimethyl-~{N}-phenyl-pyrimidin-2-amine, Mythos, HSDB 6916, UNII-6IA5HP6C8Z, Pyrimethanil, BSI, MUK, Pyrimethanil (Standard), Peakdale1_000145, PYRIMETHANIL [MI], PYRIMETHANIL [HSDB], SCHEMBL20817, CHEMBL540677, orb1303867, SCHEMBL5842364, HMS518G13, HY-B2033R, HY-B2033, MSK21161, Tox21_300808, EBC-13441, STK693289, AKOS005604858, DS-0891, (4,6-dimethylpyrimidin-2-yl)phenylamine, NCGC00164307-01, NCGC00164307-02, NCGC00164307-03, NCGC00254712-01, Pyrimethanil 1000 microg/mL in Toluene, AC-12527, FD140200, CAS-53112-28-0, DB-052261, SN-100309, ST4143279, ZK 100309, CS-0014128, NS00000363, EN300-651703, O11144, Pyrimethanil, PESTANAL(R), analytical standard, 12B-067, Q7263600, Z285675722
Theoretical properties:
molecular_formula: C12H13N3
molecular_weight: 199.25 g/mol
exact_mass: 199.110947427 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 15
topological_polar_surface_area: 37.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless crystals
color: Colorless crystals
melting_point: 96.3 °C
density: 1.15 g/cu cm @ 20 °C
solubility: In acetone, 389 g/l @ 20 °C; ethyl acetate, 617 g/l @ 20 °C; methanol, 176 g/l @ 20 °C; methylene chloride, 1000 g/l @ 20 °C; n-hexane, 23.7 g/l @ 20 °C; toluene, 412 g/l @ 20 °C.
vapor_pressure: 0.0000165 [mmHg]
Descriptions:
pubchem: Pyrimethanil is 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. It has a role as a xenobiotic, an aryl hydrocarbon receptor agonist, an environmental contaminant and an antifungal agrochemical. It is an aminopyrimidine, a secondary amino compound and an anilinopyrimidine fungicide.
chebi: A member of the class of aminopyrimidines that is <em>N</em>-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 <em>Botrytis cinerea</em> throughout the winemaking process in grapes, must, fermenting must and wine.
chembl: PYRIMETHANIL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pyrimethanil is a broad spectrum fungicide often applied to seeds.  It inhibits methionine biosynthesis, thus affecting protein formation and subsequent cell division.  Pyrimethanil works best on young fungus infestations.