2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one

C15H14F5N3O4S — CID 154691504

IUPAC2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one
SMILESCCS(=O)(=O)c1cccnc1-c1ncc(OCC(F)(F)C(F)(F)F)c(=O)n1C
InChIInChI=1S/C15H14F5N3O4S/c1-3-28(25,26)10-5-4-6-21-11(10)12-22-7-9(13(24)23(12)2)27-8-14(16,17)15(18,19)20/h4-7H,3,8H2,1-2H3
InChIKeyGYRUWYBVDHLZAR-UHFFFAOYSA-N
MW427.35 g/mol
LogP2.21
Rot. Bonds6

About 2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one

2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one (PubChem CID 154691504) has the molecular formula C15H14F5N3O4S and a molecular weight of 427.35 g/mol. Its IUPAC name is 2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one
PubChem CID154691504
Molecular FormulaC15H14F5N3O4S
Molecular Weight427.35 g/mol
Exact Mass427.06
IUPAC Name2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one
SMILESCCS(=O)(=O)c1cccnc1-c1ncc(OCC(F)(F)C(F)(F)F)c(=O)n1C
InChIInChI=1S/C15H14F5N3O4S/c1-3-28(25,26)10-5-4-6-21-11(10)12-22-7-9(13(24)23(12)2)27-8-14(16,17)15(18,19)20/h4-7H,3,8H2,1-2H3
InChIKeyGYRUWYBVDHLZAR-UHFFFAOYSA-N
XLogP2.21
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one?
The IUPAC name of 2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one (CID 154691504) is 2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one.
What is the SMILES notation for 2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one?
The canonical SMILES for 2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one is CCS(=O)(=O)c1cccnc1-c1ncc(OCC(F)(F)C(F)(F)F)c(=O)n1C.
What is the InChIKey of 2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one?
The InChIKey is GYRUWYBVDHLZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F5N3O4S/c1-3-28(25,26)10-5-4-6-21-11(10)12-22-7-9(13(24)23(12)2)27-8-14(16,17)15(18,19)20/h4-7H,3,8H2,1-2H3.
What are the key properties of 2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one?
2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one has a molecular weight of 427.35 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one is sourced from PubChem (CID 154691504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).