methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(4-methylpyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate

C19H18F5N3O2S — CID 54483884

IUPACmethyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(4-methylpyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=S)c2nccc(C)n2)c1CC(C)C
InChIInChI=1S/C19H18F5N3O2S/c1-8(2)7-10-11(18(28)29-4)13(16(20)21)27-15(19(22,23)24)12(10)14(30)17-25-6-5-9(3)26-17/h5-6,8,16H,7H2,1-4H3
InChIKeyXQXWCJRRXDREOX-UHFFFAOYSA-N
MW447.43 g/mol
LogP4.89
Rot. Bonds6

About methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(4-methylpyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate

methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(4-methylpyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 54483884) has the molecular formula C19H18F5N3O2S and a molecular weight of 447.43 g/mol. Its IUPAC name is methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(4-methylpyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(4-methylpyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID54483884
Molecular FormulaC19H18F5N3O2S
Molecular Weight447.43 g/mol
Exact Mass447.10
IUPAC Namemethyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(4-methylpyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=S)c2nccc(C)n2)c1CC(C)C
InChIInChI=1S/C19H18F5N3O2S/c1-8(2)7-10-11(18(28)29-4)13(16(20)21)27-15(19(22,23)24)12(10)14(30)17-25-6-5-9(3)26-17/h5-6,8,16H,7H2,1-4H3
InChIKeyXQXWCJRRXDREOX-UHFFFAOYSA-N
XLogP4.89
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(4-methylpyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(4-methylpyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate (CID 54483884) is methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(4-methylpyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(4-methylpyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(4-methylpyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=S)c2nccc(C)n2)c1CC(C)C.
What is the InChIKey of methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(4-methylpyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is XQXWCJRRXDREOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F5N3O2S/c1-8(2)7-10-11(18(28)29-4)13(16(20)21)27-15(19(22,23)24)12(10)14(30)17-25-6-5-9(3)26-17/h5-6,8,16H,7H2,1-4H3.
What are the key properties of methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(4-methylpyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(4-methylpyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 447.43 g/mol, XLogP of 4.89, 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-(4-methylpyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 54483884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).