ethyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate

C16H15F3N2O4S — CID 2219262

IUPACethyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate
SMILESCCOC(=O)CCS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H15F3N2O4S/c1-2-25-14(22)8-9-26(23,24)15-20-12(11-6-4-3-5-7-11)10-13(21-15)16(17,18)19/h3-7,10H,2,8-9H2,1H3
InChIKeyKAGZAFKDOSGALN-UHFFFAOYSA-N
MW388.37 g/mol
LogP2.89
Rot. Bonds6

About ethyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate

ethyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate (PubChem CID 2219262) has the molecular formula C16H15F3N2O4S and a molecular weight of 388.37 g/mol. Its IUPAC name is ethyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate.

Molecular Properties

Compound Nameethyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate
PubChem CID2219262
Molecular FormulaC16H15F3N2O4S
Molecular Weight388.37 g/mol
Exact Mass388.07
IUPAC Nameethyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate
SMILESCCOC(=O)CCS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H15F3N2O4S/c1-2-25-14(22)8-9-26(23,24)15-20-12(11-6-4-3-5-7-11)10-13(21-15)16(17,18)19/h3-7,10H,2,8-9H2,1H3
InChIKeyKAGZAFKDOSGALN-UHFFFAOYSA-N
XLogP2.89
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate?
The IUPAC name of ethyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate (CID 2219262) is ethyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate.
What is the SMILES notation for ethyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate?
The canonical SMILES for ethyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate is CCOC(=O)CCS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1.
What is the InChIKey of ethyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate?
The InChIKey is KAGZAFKDOSGALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O4S/c1-2-25-14(22)8-9-26(23,24)15-20-12(11-6-4-3-5-7-11)10-13(21-15)16(17,18)19/h3-7,10H,2,8-9H2,1H3.
What are the key properties of ethyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate?
ethyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate has a molecular weight of 388.37 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate is sourced from PubChem (CID 2219262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).