4-(3-ethylsulfanyl-2-pyridinyl)-1-(2,2,3,3,4,4,5,5-octafluoropentyl)pyrimidin-2-one

C16H13F8N3OS — CID 121264825

IUPAC4-(3-ethylsulfanyl-2-pyridinyl)-1-(2,2,3,3,4,4,5,5-octafluoropentyl)pyrimidin-2-one
SMILESCCSc1cccnc1-c1ccn(CC(F)(F)C(F)(F)C(F)(F)C(F)F)c(=O)n1
InChIInChI=1S/C16H13F8N3OS/c1-2-29-10-4-3-6-25-11(10)9-5-7-27(13(28)26-9)8-14(19,20)16(23,24)15(21,22)12(17)18/h3-7,12H,2,8H2,1H3
InChIKeyXUJWDSJSRMQNHO-UHFFFAOYSA-N
MW447.35 g/mol
LogP4.59
Rot. Bonds8

About 4-(3-ethylsulfanyl-2-pyridinyl)-1-(2,2,3,3,4,4,5,5-octafluoropentyl)pyrimidin-2-one

4-(3-ethylsulfanyl-2-pyridinyl)-1-(2,2,3,3,4,4,5,5-octafluoropentyl)pyrimidin-2-one (PubChem CID 121264825) has the molecular formula C16H13F8N3OS and a molecular weight of 447.35 g/mol. Its IUPAC name is 4-(3-ethylsulfanyl-2-pyridinyl)-1-(2,2,3,3,4,4,5,5-octafluoropentyl)pyrimidin-2-one.

Molecular Properties

Compound Name4-(3-ethylsulfanyl-2-pyridinyl)-1-(2,2,3,3,4,4,5,5-octafluoropentyl)pyrimidin-2-one
PubChem CID121264825
Molecular FormulaC16H13F8N3OS
Molecular Weight447.35 g/mol
Exact Mass447.07
IUPAC Name4-(3-ethylsulfanyl-2-pyridinyl)-1-(2,2,3,3,4,4,5,5-octafluoropentyl)pyrimidin-2-one
SMILESCCSc1cccnc1-c1ccn(CC(F)(F)C(F)(F)C(F)(F)C(F)F)c(=O)n1
InChIInChI=1S/C16H13F8N3OS/c1-2-29-10-4-3-6-25-11(10)9-5-7-27(13(28)26-9)8-14(19,20)16(23,24)15(21,22)12(17)18/h3-7,12H,2,8H2,1H3
InChIKeyXUJWDSJSRMQNHO-UHFFFAOYSA-N
XLogP4.59
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylsulfanyl-2-pyridinyl)-1-(2,2,3,3,4,4,5,5-octafluoropentyl)pyrimidin-2-one?
The IUPAC name of 4-(3-ethylsulfanyl-2-pyridinyl)-1-(2,2,3,3,4,4,5,5-octafluoropentyl)pyrimidin-2-one (CID 121264825) is 4-(3-ethylsulfanyl-2-pyridinyl)-1-(2,2,3,3,4,4,5,5-octafluoropentyl)pyrimidin-2-one.
What is the SMILES notation for 4-(3-ethylsulfanyl-2-pyridinyl)-1-(2,2,3,3,4,4,5,5-octafluoropentyl)pyrimidin-2-one?
The canonical SMILES for 4-(3-ethylsulfanyl-2-pyridinyl)-1-(2,2,3,3,4,4,5,5-octafluoropentyl)pyrimidin-2-one is CCSc1cccnc1-c1ccn(CC(F)(F)C(F)(F)C(F)(F)C(F)F)c(=O)n1.
What is the InChIKey of 4-(3-ethylsulfanyl-2-pyridinyl)-1-(2,2,3,3,4,4,5,5-octafluoropentyl)pyrimidin-2-one?
The InChIKey is XUJWDSJSRMQNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F8N3OS/c1-2-29-10-4-3-6-25-11(10)9-5-7-27(13(28)26-9)8-14(19,20)16(23,24)15(21,22)12(17)18/h3-7,12H,2,8H2,1H3.
What are the key properties of 4-(3-ethylsulfanyl-2-pyridinyl)-1-(2,2,3,3,4,4,5,5-octafluoropentyl)pyrimidin-2-one?
4-(3-ethylsulfanyl-2-pyridinyl)-1-(2,2,3,3,4,4,5,5-octafluoropentyl)pyrimidin-2-one has a molecular weight of 447.35 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylsulfanyl-2-pyridinyl)-1-(2,2,3,3,4,4,5,5-octafluoropentyl)pyrimidin-2-one is sourced from PubChem (CID 121264825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).