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

C16H15F3N2O2S — CID 1152744

IUPACethyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoate
SMILESCCOC(=O)CCSc1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H15F3N2O2S/c1-2-23-14(22)8-9-24-15-20-12(11-6-4-3-5-7-11)10-13(21-15)16(17,18)19/h3-7,10H,2,8-9H2,1H3
InChIKeyXNWBBKAETVDHIK-UHFFFAOYSA-N
MW356.37 g/mol
LogP4.21
Rot. Bonds6

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

ethyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoate (PubChem CID 1152744) has the molecular formula C16H15F3N2O2S and a molecular weight of 356.37 g/mol. Its IUPAC name is ethyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoate
PubChem CID1152744
Molecular FormulaC16H15F3N2O2S
Molecular Weight356.37 g/mol
Exact Mass356.08
IUPAC Nameethyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoate
SMILESCCOC(=O)CCSc1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H15F3N2O2S/c1-2-23-14(22)8-9-24-15-20-12(11-6-4-3-5-7-11)10-13(21-15)16(17,18)19/h3-7,10H,2,8-9H2,1H3
InChIKeyXNWBBKAETVDHIK-UHFFFAOYSA-N
XLogP4.21
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoate?
The IUPAC name of ethyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoate (CID 1152744) is ethyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoate.
What is the SMILES notation for ethyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoate?
The canonical SMILES for ethyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoate is CCOC(=O)CCSc1nc(-c2ccccc2)cc(C(F)(F)F)n1.
What is the InChIKey of ethyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoate?
The InChIKey is XNWBBKAETVDHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O2S/c1-2-23-14(22)8-9-24-15-20-12(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]sulfanylpropanoate?
ethyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoate has a molecular weight of 356.37 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoate is sourced from PubChem (CID 1152744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).