5-(4-bromophenyl)sulfonyl-3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-6-hydroxypyrimidin-4-one

C22H21BrF2N2O6S — CID 138697559

IUPAC5-(4-bromophenyl)sulfonyl-3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-6-hydroxypyrimidin-4-one
SMILESCCOCc1nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c(=O)n1[C@@H](COC)c1cc(F)cc(F)c1
InChIInChI=1S/C22H21BrF2N2O6S/c1-3-33-12-19-26-21(28)20(34(30,31)17-6-4-14(23)5-7-17)22(29)27(19)18(11-32-2)13-8-15(24)10-16(25)9-13/h4-10,18,28H,3,11-12H2,1-2H3/t18-/m0/s1
InChIKeyWBAJMGIJKLGFGG-SFHVURJKSA-N
MW559.39 g/mol
LogP3.59
Rot. Bonds9

About 5-(4-bromophenyl)sulfonyl-3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-6-hydroxypyrimidin-4-one

5-(4-bromophenyl)sulfonyl-3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-6-hydroxypyrimidin-4-one (PubChem CID 138697559) has the molecular formula C22H21BrF2N2O6S and a molecular weight of 559.39 g/mol. Its IUPAC name is 5-(4-bromophenyl)sulfonyl-3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-6-hydroxypyrimidin-4-one.

Molecular Properties

Compound Name5-(4-bromophenyl)sulfonyl-3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-6-hydroxypyrimidin-4-one
PubChem CID138697559
Molecular FormulaC22H21BrF2N2O6S
Molecular Weight559.39 g/mol
Exact Mass558.03
IUPAC Name5-(4-bromophenyl)sulfonyl-3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-6-hydroxypyrimidin-4-one
SMILESCCOCc1nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c(=O)n1[C@@H](COC)c1cc(F)cc(F)c1
InChIInChI=1S/C22H21BrF2N2O6S/c1-3-33-12-19-26-21(28)20(34(30,31)17-6-4-14(23)5-7-17)22(29)27(19)18(11-32-2)13-8-15(24)10-16(25)9-13/h4-10,18,28H,3,11-12H2,1-2H3/t18-/m0/s1
InChIKeyWBAJMGIJKLGFGG-SFHVURJKSA-N
XLogP3.59
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.39
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)sulfonyl-3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-6-hydroxypyrimidin-4-one?
The IUPAC name of 5-(4-bromophenyl)sulfonyl-3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-6-hydroxypyrimidin-4-one (CID 138697559) is 5-(4-bromophenyl)sulfonyl-3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-6-hydroxypyrimidin-4-one.
What is the SMILES notation for 5-(4-bromophenyl)sulfonyl-3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-6-hydroxypyrimidin-4-one?
The canonical SMILES for 5-(4-bromophenyl)sulfonyl-3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-6-hydroxypyrimidin-4-one is CCOCc1nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c(=O)n1[C@@H](COC)c1cc(F)cc(F)c1.
What is the InChIKey of 5-(4-bromophenyl)sulfonyl-3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-6-hydroxypyrimidin-4-one?
The InChIKey is WBAJMGIJKLGFGG-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21BrF2N2O6S/c1-3-33-12-19-26-21(28)20(34(30,31)17-6-4-14(23)5-7-17)22(29)27(19)18(11-32-2)13-8-15(24)10-16(25)9-13/h4-10,18,28H,3,11-12H2,1-2H3/t18-/m0/s1.
What are the key properties of 5-(4-bromophenyl)sulfonyl-3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-6-hydroxypyrimidin-4-one?
5-(4-bromophenyl)sulfonyl-3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-6-hydroxypyrimidin-4-one has a molecular weight of 559.39 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)sulfonyl-3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-6-hydroxypyrimidin-4-one is sourced from PubChem (CID 138697559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).