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

C14H12F2N2O2S — CID 154930803

IUPACmethyl 4-[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(SC)ncc2C(F)F)cc1
InChIInChI=1S/C14H12F2N2O2S/c1-20-13(19)9-5-3-8(4-6-9)11-10(12(15)16)7-17-14(18-11)21-2/h3-7,12H,1-2H3
InChIKeyLFJSPOYWPKEPLT-UHFFFAOYSA-N
MW310.33 g/mol
LogP3.59
Rot. Bonds4

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

methyl 4-[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]benzoate (PubChem CID 154930803) has the molecular formula C14H12F2N2O2S and a molecular weight of 310.33 g/mol. Its IUPAC name is methyl 4-[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]benzoate
PubChem CID154930803
Molecular FormulaC14H12F2N2O2S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Namemethyl 4-[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(SC)ncc2C(F)F)cc1
InChIInChI=1S/C14H12F2N2O2S/c1-20-13(19)9-5-3-8(4-6-9)11-10(12(15)16)7-17-14(18-11)21-2/h3-7,12H,1-2H3
InChIKeyLFJSPOYWPKEPLT-UHFFFAOYSA-N
XLogP3.59
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 53.59
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]benzoate?
The IUPAC name of methyl 4-[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]benzoate (CID 154930803) is methyl 4-[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]benzoate?
The canonical SMILES for methyl 4-[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]benzoate is COC(=O)c1ccc(-c2nc(SC)ncc2C(F)F)cc1.
What is the InChIKey of methyl 4-[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]benzoate?
The InChIKey is LFJSPOYWPKEPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O2S/c1-20-13(19)9-5-3-8(4-6-9)11-10(12(15)16)7-17-14(18-11)21-2/h3-7,12H,1-2H3.
What are the key properties of methyl 4-[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]benzoate?
methyl 4-[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]benzoate has a molecular weight of 310.33 g/mol, XLogP of 3.59, 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]benzoate is sourced from PubChem (CID 154930803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).