methyl 4-[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]-2-fluorobenzoate

C14H11F3N2O2S — CID 152582722

IUPACmethyl 4-[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nc(SC)ncc2C(F)F)cc1F
InChIInChI=1S/C14H11F3N2O2S/c1-21-13(20)8-4-3-7(5-10(8)15)11-9(12(16)17)6-18-14(19-11)22-2/h3-6,12H,1-2H3
InChIKeyYTUYFYLLHBISNU-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.73
Rot. Bonds4

About methyl 4-[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]-2-fluorobenzoate

methyl 4-[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]-2-fluorobenzoate (PubChem CID 152582722) has the molecular formula C14H11F3N2O2S and a molecular weight of 328.32 g/mol. Its IUPAC name is methyl 4-[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]-2-fluorobenzoate
PubChem CID152582722
Molecular FormulaC14H11F3N2O2S
Molecular Weight328.32 g/mol
Exact Mass328.05
IUPAC Namemethyl 4-[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nc(SC)ncc2C(F)F)cc1F
InChIInChI=1S/C14H11F3N2O2S/c1-21-13(20)8-4-3-7(5-10(8)15)11-9(12(16)17)6-18-14(19-11)22-2/h3-6,12H,1-2H3
InChIKeyYTUYFYLLHBISNU-UHFFFAOYSA-N
XLogP3.73
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]-2-fluorobenzoate (CID 152582722) is methyl 4-[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]-2-fluorobenzoate is COC(=O)c1ccc(-c2nc(SC)ncc2C(F)F)cc1F.
What is the InChIKey of methyl 4-[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]-2-fluorobenzoate?
The InChIKey is YTUYFYLLHBISNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2S/c1-21-13(20)8-4-3-7(5-10(8)15)11-9(12(16)17)6-18-14(19-11)22-2/h3-6,12H,1-2H3.
What are the key properties of methyl 4-[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]-2-fluorobenzoate?
methyl 4-[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]-2-fluorobenzoate has a molecular weight of 328.32 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]-2-fluorobenzoate is sourced from PubChem (CID 152582722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).