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

• ChemBase ID: 68826
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: c1(nc(cc(n1)C)C)Nc1ccccc1
• Canonical SMILES: Cc1cc(C)nc(n1)Nc1ccccc1
• 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)
• InChIKey: ZLIBICFPKPWGIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-N-phenylpyrimidin-2-amine
• IUPAC Traditional name: pyrimethanil
• Synonyms: 2-Anilino-4,6-dimethylpyrimidine; Pyrimethanil; 4,6-Dimethyl-N-phenyl-2-pyrimidinamine; Mythos; N-(4,6-Dimethylpyrimidin-2-yl)aniline; Penbotec; Scala; Pyrimethanil; 4,6-Dimethyl-N-phenyl-2-pyrimidinamine; 2-苯氨基-4,6-二甲基嘧啶; 嘧霉胺

Database IDs

• CAS Number: 53112-28-0
• EC Number: 414-220-3
• MDL Number: MFCD00172113
• Beilstein Number: 151589
• PubChem SID: 24869686; 162034556
• PubChem CID: 91650

CALCULATED PROPERTIES

• Acid pKa: 13.67446
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4189966
• LogD (pH = 7.4): 2.4310317
• Log P: 2.4311876
• Molar Refractivity: 60.3375 cm^3
• Polarizability: 22.803549 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 60
• TSCA Listed: false
• GHS Pictograms: GHS09
• GHS Hazard statements: H411
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95+%; 97%
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H13N3

DETAILS

Sigma Aldrich - 31577

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - P997250

Pyrimethanil is a broad spectrum anilino-pyrimidine foliar fungicide. Pyrimethanil functions by inhibiting the biosynthesis of methionine in Botrytis cinerea.

REFERENCES

• Neumann, G.L. et al.: Brigh. Crop Prot. Conf. Pests Dis., 1, 385 (1992)
• Fritz, R. et al.: Pest. Sci., 49, 40 (1992)