3-chloro-5-[2-(2-fluoro-6-methylphenoxy)-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one

C21H21ClFN3O4S — CID 152790912

IUPAC3-chloro-5-[2-(2-fluoro-6-methylphenoxy)-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one
SMILESCc1cccc(F)c1Oc1nc(CS(=O)(=O)C(C)C)cc(-c2cc(Cl)c(=O)n(C)c2)n1
InChIInChI=1S/C21H21ClFN3O4S/c1-12(2)31(28,29)11-15-9-18(14-8-16(22)20(27)26(4)10-14)25-21(24-15)30-19-13(3)6-5-7-17(19)23/h5-10,12H,11H2,1-4H3
InChIKeySHKNEZZZRUOUGN-UHFFFAOYSA-N
MW465.93 g/mol
LogP4.06
Rot. Bonds6

About 3-chloro-5-[2-(2-fluoro-6-methylphenoxy)-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one

3-chloro-5-[2-(2-fluoro-6-methylphenoxy)-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one (PubChem CID 152790912) has the molecular formula C21H21ClFN3O4S and a molecular weight of 465.93 g/mol. Its IUPAC name is 3-chloro-5-[2-(2-fluoro-6-methylphenoxy)-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name3-chloro-5-[2-(2-fluoro-6-methylphenoxy)-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one
PubChem CID152790912
Molecular FormulaC21H21ClFN3O4S
Molecular Weight465.93 g/mol
Exact Mass465.09
IUPAC Name3-chloro-5-[2-(2-fluoro-6-methylphenoxy)-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one
SMILESCc1cccc(F)c1Oc1nc(CS(=O)(=O)C(C)C)cc(-c2cc(Cl)c(=O)n(C)c2)n1
InChIInChI=1S/C21H21ClFN3O4S/c1-12(2)31(28,29)11-15-9-18(14-8-16(22)20(27)26(4)10-14)25-21(24-15)30-19-13(3)6-5-7-17(19)23/h5-10,12H,11H2,1-4H3
InChIKeySHKNEZZZRUOUGN-UHFFFAOYSA-N
XLogP4.06
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.93
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-(2-fluoro-6-methylphenoxy)-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one?
The IUPAC name of 3-chloro-5-[2-(2-fluoro-6-methylphenoxy)-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one (CID 152790912) is 3-chloro-5-[2-(2-fluoro-6-methylphenoxy)-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 3-chloro-5-[2-(2-fluoro-6-methylphenoxy)-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one?
The canonical SMILES for 3-chloro-5-[2-(2-fluoro-6-methylphenoxy)-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one is Cc1cccc(F)c1Oc1nc(CS(=O)(=O)C(C)C)cc(-c2cc(Cl)c(=O)n(C)c2)n1.
What is the InChIKey of 3-chloro-5-[2-(2-fluoro-6-methylphenoxy)-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one?
The InChIKey is SHKNEZZZRUOUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O4S/c1-12(2)31(28,29)11-15-9-18(14-8-16(22)20(27)26(4)10-14)25-21(24-15)30-19-13(3)6-5-7-17(19)23/h5-10,12H,11H2,1-4H3.
What are the key properties of 3-chloro-5-[2-(2-fluoro-6-methylphenoxy)-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one?
3-chloro-5-[2-(2-fluoro-6-methylphenoxy)-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one has a molecular weight of 465.93 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-(2-fluoro-6-methylphenoxy)-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 152790912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).