5-(4-bromophenyl)sulfonyl-2-(ethoxymethyl)-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one

C22H23BrN2O6S — CID 138697899

IUPAC5-(4-bromophenyl)sulfonyl-2-(ethoxymethyl)-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one
SMILESCCOCc1nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c(=O)n1[C@@H](COC)c1ccccc1
InChIInChI=1S/C22H23BrN2O6S/c1-3-31-14-19-24-21(26)20(32(28,29)17-11-9-16(23)10-12-17)22(27)25(19)18(13-30-2)15-7-5-4-6-8-15/h4-12,18,26H,3,13-14H2,1-2H3/t18-/m0/s1
InChIKeyJSOQGIWAJQBWOF-SFHVURJKSA-N
MW523.41 g/mol
LogP3.32
Rot. Bonds9

About 5-(4-bromophenyl)sulfonyl-2-(ethoxymethyl)-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one

5-(4-bromophenyl)sulfonyl-2-(ethoxymethyl)-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one (PubChem CID 138697899) has the molecular formula C22H23BrN2O6S and a molecular weight of 523.41 g/mol. Its IUPAC name is 5-(4-bromophenyl)sulfonyl-2-(ethoxymethyl)-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-bromophenyl)sulfonyl-2-(ethoxymethyl)-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one
PubChem CID138697899
Molecular FormulaC22H23BrN2O6S
Molecular Weight523.41 g/mol
Exact Mass522.05
IUPAC Name5-(4-bromophenyl)sulfonyl-2-(ethoxymethyl)-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one
SMILESCCOCc1nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c(=O)n1[C@@H](COC)c1ccccc1
InChIInChI=1S/C22H23BrN2O6S/c1-3-31-14-19-24-21(26)20(32(28,29)17-11-9-16(23)10-12-17)22(27)25(19)18(13-30-2)15-7-5-4-6-8-15/h4-12,18,26H,3,13-14H2,1-2H3/t18-/m0/s1
InChIKeyJSOQGIWAJQBWOF-SFHVURJKSA-N
XLogP3.32
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.41
LogP ≤ 53.32
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-2-(ethoxymethyl)-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one?
The IUPAC name of 5-(4-bromophenyl)sulfonyl-2-(ethoxymethyl)-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one (CID 138697899) is 5-(4-bromophenyl)sulfonyl-2-(ethoxymethyl)-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one.
What is the SMILES notation for 5-(4-bromophenyl)sulfonyl-2-(ethoxymethyl)-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one?
The canonical SMILES for 5-(4-bromophenyl)sulfonyl-2-(ethoxymethyl)-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one is CCOCc1nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c(=O)n1[C@@H](COC)c1ccccc1.
What is the InChIKey of 5-(4-bromophenyl)sulfonyl-2-(ethoxymethyl)-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one?
The InChIKey is JSOQGIWAJQBWOF-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23BrN2O6S/c1-3-31-14-19-24-21(26)20(32(28,29)17-11-9-16(23)10-12-17)22(27)25(19)18(13-30-2)15-7-5-4-6-8-15/h4-12,18,26H,3,13-14H2,1-2H3/t18-/m0/s1.
What are the key properties of 5-(4-bromophenyl)sulfonyl-2-(ethoxymethyl)-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one?
5-(4-bromophenyl)sulfonyl-2-(ethoxymethyl)-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one has a molecular weight of 523.41 g/mol, XLogP of 3.32, 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-2-(ethoxymethyl)-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one is sourced from PubChem (CID 138697899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).