Methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate

C₁₈H₁₆F₅N₃O₂S — CID 54502979

About Methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate

Methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 54502979) has the molecular formula C₁₈H₁₆F₅N₃O₂S and a molecular weight of 433.40 g/mol. Its IUPAC name is methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: Methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate
• PubChem CID: 54502979
• Molecular Formula: C₁₈H₁₆F₅N₃O₂S
• Molecular Weight: 433.40 g/mol
• Exact Mass: 433.09
• IUPAC Name: methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate
• SMILES: COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=S)c2ncccn2)c1CC(C)C
• InChI: InChI=1S/C18H16F5N3O2S/c1-8(2)7-9-10(17(27)28-3)12(15(19)20)26-14(18(21,22)23)11(9)13(29)16-24-5-4-6-25-16/h4-6,8,15H,7H2,1-3H3
• InChIKey: YDSXCFFQBBIBDE-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 64.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.40
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate?

The IUPAC name of Methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate (CID 54502979) is methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate.

What is the SMILES notation for Methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate?

The canonical SMILES for Methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=S)c2ncccn2)c1CC(C)C.

What is the InChIKey of Methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate?

The InChIKey is YDSXCFFQBBIBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F5N3O2S/c1-8(2)7-9-10(17(27)28-3)12(15(19)20)26-14(18(21,22)23)11(9)13(29)16-24-5-4-6-25-16/h4-6,8,15H,7H2,1-3H3.

What are the key properties of Methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate?

Methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 433.40 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 54502979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 54502979 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.