6-[3-ethylsulfanyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-(2,2,3,4,4,4-hexafluorobutyl)pyrimidin-4-one

C17H14F9N3O2S — CID 145055293

IUPAC6-[3-ethylsulfanyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-(2,2,3,4,4,4-hexafluorobutyl)pyrimidin-4-one
SMILESCCSc1ccc(OCC(F)(F)F)nc1-c1cc(=O)n(CC(F)(F)C(F)C(F)(F)F)cn1
InChIInChI=1S/C17H14F9N3O2S/c1-2-32-10-3-4-11(31-7-16(21,22)23)28-13(10)9-5-12(30)29(8-27-9)6-15(19,20)14(18)17(24,25)26/h3-5,8,14H,2,6-7H2,1H3
InChIKeyVCUQBLGNFWCOKS-UHFFFAOYSA-N
MW495.37 g/mol
LogP4.89
Rot. Bonds8

About 6-[3-ethylsulfanyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-(2,2,3,4,4,4-hexafluorobutyl)pyrimidin-4-one

6-[3-ethylsulfanyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-(2,2,3,4,4,4-hexafluorobutyl)pyrimidin-4-one (PubChem CID 145055293) has the molecular formula C17H14F9N3O2S and a molecular weight of 495.37 g/mol. Its IUPAC name is 6-[3-ethylsulfanyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-(2,2,3,4,4,4-hexafluorobutyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-[3-ethylsulfanyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-(2,2,3,4,4,4-hexafluorobutyl)pyrimidin-4-one
PubChem CID145055293
Molecular FormulaC17H14F9N3O2S
Molecular Weight495.37 g/mol
Exact Mass495.07
IUPAC Name6-[3-ethylsulfanyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-(2,2,3,4,4,4-hexafluorobutyl)pyrimidin-4-one
SMILESCCSc1ccc(OCC(F)(F)F)nc1-c1cc(=O)n(CC(F)(F)C(F)C(F)(F)F)cn1
InChIInChI=1S/C17H14F9N3O2S/c1-2-32-10-3-4-11(31-7-16(21,22)23)28-13(10)9-5-12(30)29(8-27-9)6-15(19,20)14(18)17(24,25)26/h3-5,8,14H,2,6-7H2,1H3
InChIKeyVCUQBLGNFWCOKS-UHFFFAOYSA-N
XLogP4.89
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.37
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-ethylsulfanyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-(2,2,3,4,4,4-hexafluorobutyl)pyrimidin-4-one?
The IUPAC name of 6-[3-ethylsulfanyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-(2,2,3,4,4,4-hexafluorobutyl)pyrimidin-4-one (CID 145055293) is 6-[3-ethylsulfanyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-(2,2,3,4,4,4-hexafluorobutyl)pyrimidin-4-one.
What is the SMILES notation for 6-[3-ethylsulfanyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-(2,2,3,4,4,4-hexafluorobutyl)pyrimidin-4-one?
The canonical SMILES for 6-[3-ethylsulfanyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-(2,2,3,4,4,4-hexafluorobutyl)pyrimidin-4-one is CCSc1ccc(OCC(F)(F)F)nc1-c1cc(=O)n(CC(F)(F)C(F)C(F)(F)F)cn1.
What is the InChIKey of 6-[3-ethylsulfanyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-(2,2,3,4,4,4-hexafluorobutyl)pyrimidin-4-one?
The InChIKey is VCUQBLGNFWCOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F9N3O2S/c1-2-32-10-3-4-11(31-7-16(21,22)23)28-13(10)9-5-12(30)29(8-27-9)6-15(19,20)14(18)17(24,25)26/h3-5,8,14H,2,6-7H2,1H3.
What are the key properties of 6-[3-ethylsulfanyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-(2,2,3,4,4,4-hexafluorobutyl)pyrimidin-4-one?
6-[3-ethylsulfanyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-(2,2,3,4,4,4-hexafluorobutyl)pyrimidin-4-one has a molecular weight of 495.37 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-ethylsulfanyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-(2,2,3,4,4,4-hexafluorobutyl)pyrimidin-4-one is sourced from PubChem (CID 145055293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).