5-[2-(2-chloro-6-fluorophenoxy)-6-(propylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one

C20H19ClFN3O4S — CID 159896986

IUPAC5-[2-(2-chloro-6-fluorophenoxy)-6-(propylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one
SMILESCCCS(=O)(=O)Cc1cc(-c2ccc(=O)n(C)c2)nc(Oc2c(F)cccc2Cl)n1
InChIInChI=1S/C20H19ClFN3O4S/c1-3-9-30(27,28)12-14-10-17(13-7-8-18(26)25(2)11-13)24-20(23-14)29-19-15(21)5-4-6-16(19)22/h4-8,10-11H,3,9,12H2,1-2H3
InChIKeyNVLUWWLCVIJMJQ-UHFFFAOYSA-N
MW451.91 g/mol
LogP3.75
Rot. Bonds7

About 5-[2-(2-chloro-6-fluorophenoxy)-6-(propylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one

5-[2-(2-chloro-6-fluorophenoxy)-6-(propylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one (PubChem CID 159896986) has the molecular formula C20H19ClFN3O4S and a molecular weight of 451.91 g/mol. Its IUPAC name is 5-[2-(2-chloro-6-fluorophenoxy)-6-(propylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[2-(2-chloro-6-fluorophenoxy)-6-(propylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one
PubChem CID159896986
Molecular FormulaC20H19ClFN3O4S
Molecular Weight451.91 g/mol
Exact Mass451.08
IUPAC Name5-[2-(2-chloro-6-fluorophenoxy)-6-(propylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one
SMILESCCCS(=O)(=O)Cc1cc(-c2ccc(=O)n(C)c2)nc(Oc2c(F)cccc2Cl)n1
InChIInChI=1S/C20H19ClFN3O4S/c1-3-9-30(27,28)12-14-10-17(13-7-8-18(26)25(2)11-13)24-20(23-14)29-19-15(21)5-4-6-16(19)22/h4-8,10-11H,3,9,12H2,1-2H3
InChIKeyNVLUWWLCVIJMJQ-UHFFFAOYSA-N
XLogP3.75
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-chloro-6-fluorophenoxy)-6-(propylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[2-(2-chloro-6-fluorophenoxy)-6-(propylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one (CID 159896986) is 5-[2-(2-chloro-6-fluorophenoxy)-6-(propylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[2-(2-chloro-6-fluorophenoxy)-6-(propylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[2-(2-chloro-6-fluorophenoxy)-6-(propylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one is CCCS(=O)(=O)Cc1cc(-c2ccc(=O)n(C)c2)nc(Oc2c(F)cccc2Cl)n1.
What is the InChIKey of 5-[2-(2-chloro-6-fluorophenoxy)-6-(propylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one?
The InChIKey is NVLUWWLCVIJMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O4S/c1-3-9-30(27,28)12-14-10-17(13-7-8-18(26)25(2)11-13)24-20(23-14)29-19-15(21)5-4-6-16(19)22/h4-8,10-11H,3,9,12H2,1-2H3.
What are the key properties of 5-[2-(2-chloro-6-fluorophenoxy)-6-(propylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one?
5-[2-(2-chloro-6-fluorophenoxy)-6-(propylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one has a molecular weight of 451.91 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-chloro-6-fluorophenoxy)-6-(propylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 159896986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).