5-[2-(2,5-dichlorophenoxy)-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one

C21H21Cl2N3O4S — CID 159686923

IUPAC5-[2-(2,5-dichlorophenoxy)-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one
SMILESCc1cc(-c2cc(CS(=O)(=O)C(C)C)nc(Oc3cc(Cl)ccc3Cl)n2)cn(C)c1=O
InChIInChI=1S/C21H21Cl2N3O4S/c1-12(2)31(28,29)11-16-9-18(14-7-13(3)20(27)26(4)10-14)25-21(24-16)30-19-8-15(22)5-6-17(19)23/h5-10,12H,11H2,1-4H3
InChIKeyMVXKXOMDIJMLDI-UHFFFAOYSA-N
MW482.39 g/mol
LogP4.57
Rot. Bonds6

About 5-[2-(2,5-dichlorophenoxy)-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one

5-[2-(2,5-dichlorophenoxy)-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one (PubChem CID 159686923) has the molecular formula C21H21Cl2N3O4S and a molecular weight of 482.39 g/mol. Its IUPAC name is 5-[2-(2,5-dichlorophenoxy)-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[2-(2,5-dichlorophenoxy)-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one
PubChem CID159686923
Molecular FormulaC21H21Cl2N3O4S
Molecular Weight482.39 g/mol
Exact Mass481.06
IUPAC Name5-[2-(2,5-dichlorophenoxy)-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one
SMILESCc1cc(-c2cc(CS(=O)(=O)C(C)C)nc(Oc3cc(Cl)ccc3Cl)n2)cn(C)c1=O
InChIInChI=1S/C21H21Cl2N3O4S/c1-12(2)31(28,29)11-16-9-18(14-7-13(3)20(27)26(4)10-14)25-21(24-16)30-19-8-15(22)5-6-17(19)23/h5-10,12H,11H2,1-4H3
InChIKeyMVXKXOMDIJMLDI-UHFFFAOYSA-N
XLogP4.57
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.39
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,5-dichlorophenoxy)-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[2-(2,5-dichlorophenoxy)-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one (CID 159686923) is 5-[2-(2,5-dichlorophenoxy)-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[2-(2,5-dichlorophenoxy)-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[2-(2,5-dichlorophenoxy)-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one is Cc1cc(-c2cc(CS(=O)(=O)C(C)C)nc(Oc3cc(Cl)ccc3Cl)n2)cn(C)c1=O.
What is the InChIKey of 5-[2-(2,5-dichlorophenoxy)-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one?
The InChIKey is MVXKXOMDIJMLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O4S/c1-12(2)31(28,29)11-16-9-18(14-7-13(3)20(27)26(4)10-14)25-21(24-16)30-19-8-15(22)5-6-17(19)23/h5-10,12H,11H2,1-4H3.
What are the key properties of 5-[2-(2,5-dichlorophenoxy)-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one?
5-[2-(2,5-dichlorophenoxy)-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one has a molecular weight of 482.39 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,5-dichlorophenoxy)-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 159686923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).