methyl 2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylbenzoate

C14H13FN2O2S — CID 67285697

IUPACmethyl 2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylbenzoate
SMILESCCc1ncnc(Sc2ccccc2C(=O)OC)c1F
InChIInChI=1S/C14H13FN2O2S/c1-3-10-12(15)13(17-8-16-10)20-11-7-5-4-6-9(11)14(18)19-2/h4-8H,3H2,1-2H3
InChIKeyVFRZRXVJKVQRAI-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.12
Rot. Bonds4

About methyl 2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylbenzoate

methyl 2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylbenzoate (PubChem CID 67285697) has the molecular formula C14H13FN2O2S and a molecular weight of 292.34 g/mol. Its IUPAC name is methyl 2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylbenzoate
PubChem CID67285697
Molecular FormulaC14H13FN2O2S
Molecular Weight292.34 g/mol
Exact Mass292.07
IUPAC Namemethyl 2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylbenzoate
SMILESCCc1ncnc(Sc2ccccc2C(=O)OC)c1F
InChIInChI=1S/C14H13FN2O2S/c1-3-10-12(15)13(17-8-16-10)20-11-7-5-4-6-9(11)14(18)19-2/h4-8H,3H2,1-2H3
InChIKeyVFRZRXVJKVQRAI-UHFFFAOYSA-N
XLogP3.12
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 2809296
Methyl 4-(((4-methyl-6-(trifluoromethyl)pyrimidin-2-yl)thio)methyl)benzoate
CID 24320925
3-[4-(Trifluoromethyl)pyrimidin-2-yl]sulfanylbenzoic acid
CID 64584498
Methyl 2-[[4-methylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate
CID 14773043
Methyl 2-[6-(1-bromoethyl)-5-fluoropyrimidin-4-yl]sulfanylbenzoate
CID 67286299
Methyl 4-[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]-2-fluorobenzoate
CID 152582722
Methyl 4-[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]benzoate
CID 154930803
Methyl 3-[[4,6-dimethyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]sulfanylbenzoate
CID 163243391
Methyl 4-[[4-(3,4-difluorophenyl)pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 174678678
4-(4,6-Dimethylpyrimidin-2-yl)sulfanylbenzoic acid
CID 4422578
2-(4,6-Dimethylpyrimidin-2-yl)sulfanyl-3-fluorobenzoic acid
CID 55099616
3-Fluoro-2-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid
CID 55100337

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylbenzoate?
The IUPAC name of methyl 2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylbenzoate (CID 67285697) is methyl 2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylbenzoate.
What is the SMILES notation for methyl 2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylbenzoate?
The canonical SMILES for methyl 2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylbenzoate is CCc1ncnc(Sc2ccccc2C(=O)OC)c1F.
What is the InChIKey of methyl 2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylbenzoate?
The InChIKey is VFRZRXVJKVQRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2S/c1-3-10-12(15)13(17-8-16-10)20-11-7-5-4-6-9(11)14(18)19-2/h4-8H,3H2,1-2H3.
What are the key properties of methyl 2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylbenzoate?
methyl 2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylbenzoate has a molecular weight of 292.34 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylbenzoate is sourced from PubChem (CID 67285697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).