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

C22H23Cl2N3O4S — CID 160663487

IUPAC5-[6-(butylsulfonylmethyl)-2-(2-chloro-6-methylphenoxy)pyrimidin-4-yl]-3-chloro-1-methylpyridin-2-one
SMILESCCCCS(=O)(=O)Cc1cc(-c2cc(Cl)c(=O)n(C)c2)nc(Oc2c(C)cccc2Cl)n1
InChIInChI=1S/C22H23Cl2N3O4S/c1-4-5-9-32(29,30)13-16-11-19(15-10-18(24)21(28)27(3)12-15)26-22(25-16)31-20-14(2)7-6-8-17(20)23/h6-8,10-12H,4-5,9,13H2,1-3H3
InChIKeyRLZDCTIQVAGBAA-UHFFFAOYSA-N
MW496.42 g/mol
LogP4.96
Rot. Bonds8

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

5-[6-(butylsulfonylmethyl)-2-(2-chloro-6-methylphenoxy)pyrimidin-4-yl]-3-chloro-1-methylpyridin-2-one (PubChem CID 160663487) has the molecular formula C22H23Cl2N3O4S and a molecular weight of 496.42 g/mol. Its IUPAC name is 5-[6-(butylsulfonylmethyl)-2-(2-chloro-6-methylphenoxy)pyrimidin-4-yl]-3-chloro-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[6-(butylsulfonylmethyl)-2-(2-chloro-6-methylphenoxy)pyrimidin-4-yl]-3-chloro-1-methylpyridin-2-one
PubChem CID160663487
Molecular FormulaC22H23Cl2N3O4S
Molecular Weight496.42 g/mol
Exact Mass495.08
IUPAC Name5-[6-(butylsulfonylmethyl)-2-(2-chloro-6-methylphenoxy)pyrimidin-4-yl]-3-chloro-1-methylpyridin-2-one
SMILESCCCCS(=O)(=O)Cc1cc(-c2cc(Cl)c(=O)n(C)c2)nc(Oc2c(C)cccc2Cl)n1
InChIInChI=1S/C22H23Cl2N3O4S/c1-4-5-9-32(29,30)13-16-11-19(15-10-18(24)21(28)27(3)12-15)26-22(25-16)31-20-14(2)7-6-8-17(20)23/h6-8,10-12H,4-5,9,13H2,1-3H3
InChIKeyRLZDCTIQVAGBAA-UHFFFAOYSA-N
XLogP4.96
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.42
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[6-(butylsulfonylmethyl)-2-(2-chloro-6-methylphenoxy)pyrimidin-4-yl]-3-chloro-1-methylpyridin-2-one with MolForge

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Related Compounds

US10202360, Example 148
CID 132007805
US10202360, Example 263
CID 132032901
US10202360, Example 98
CID 132032911
US10202360, Example 99
CID 132032913
US10202360, Example 122
CID 132032924
US10202360, Example 141
CID 132032926
US10202360, Example 144
CID 132032928
US10202360, Example 170
CID 132032940
US10202360, Example 207
CID 132032952
US10202360, Example 228
CID 132032957
US10202360, Example 232
CID 132032961
US10202360, Example 251
CID 132032968

Frequently Asked Questions

What is the IUPAC name of 5-[6-(butylsulfonylmethyl)-2-(2-chloro-6-methylphenoxy)pyrimidin-4-yl]-3-chloro-1-methylpyridin-2-one?
The IUPAC name of 5-[6-(butylsulfonylmethyl)-2-(2-chloro-6-methylphenoxy)pyrimidin-4-yl]-3-chloro-1-methylpyridin-2-one (CID 160663487) is 5-[6-(butylsulfonylmethyl)-2-(2-chloro-6-methylphenoxy)pyrimidin-4-yl]-3-chloro-1-methylpyridin-2-one.
What is the SMILES notation for 5-[6-(butylsulfonylmethyl)-2-(2-chloro-6-methylphenoxy)pyrimidin-4-yl]-3-chloro-1-methylpyridin-2-one?
The canonical SMILES for 5-[6-(butylsulfonylmethyl)-2-(2-chloro-6-methylphenoxy)pyrimidin-4-yl]-3-chloro-1-methylpyridin-2-one is CCCCS(=O)(=O)Cc1cc(-c2cc(Cl)c(=O)n(C)c2)nc(Oc2c(C)cccc2Cl)n1.
What is the InChIKey of 5-[6-(butylsulfonylmethyl)-2-(2-chloro-6-methylphenoxy)pyrimidin-4-yl]-3-chloro-1-methylpyridin-2-one?
The InChIKey is RLZDCTIQVAGBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O4S/c1-4-5-9-32(29,30)13-16-11-19(15-10-18(24)21(28)27(3)12-15)26-22(25-16)31-20-14(2)7-6-8-17(20)23/h6-8,10-12H,4-5,9,13H2,1-3H3.
What are the key properties of 5-[6-(butylsulfonylmethyl)-2-(2-chloro-6-methylphenoxy)pyrimidin-4-yl]-3-chloro-1-methylpyridin-2-one?
5-[6-(butylsulfonylmethyl)-2-(2-chloro-6-methylphenoxy)pyrimidin-4-yl]-3-chloro-1-methylpyridin-2-one has a molecular weight of 496.42 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(butylsulfonylmethyl)-2-(2-chloro-6-methylphenoxy)pyrimidin-4-yl]-3-chloro-1-methylpyridin-2-one is sourced from PubChem (CID 160663487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).