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

C22H22BrFN2O6S — CID 138697778

IUPAC5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one
SMILESCCOCc1nc(O)c(S(=O)(=O)c2ccc(Br)c(F)c2)c(=O)n1[C@@H](COC)c1ccccc1
InChIInChI=1S/C22H22BrFN2O6S/c1-3-32-13-19-25-21(27)20(33(29,30)15-9-10-16(23)17(24)11-15)22(28)26(19)18(12-31-2)14-7-5-4-6-8-14/h4-11,18,27H,3,12-13H2,1-2H3/t18-/m0/s1
InChIKeyHPRYKPWPZINCSB-SFHVURJKSA-N
MW541.40 g/mol
LogP3.46
Rot. Bonds9

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

5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one (PubChem CID 138697778) has the molecular formula C22H22BrFN2O6S and a molecular weight of 541.40 g/mol. Its IUPAC name is 5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one
PubChem CID138697778
Molecular FormulaC22H22BrFN2O6S
Molecular Weight541.40 g/mol
Exact Mass540.04
IUPAC Name5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one
SMILESCCOCc1nc(O)c(S(=O)(=O)c2ccc(Br)c(F)c2)c(=O)n1[C@@H](COC)c1ccccc1
InChIInChI=1S/C22H22BrFN2O6S/c1-3-32-13-19-25-21(27)20(33(29,30)15-9-10-16(23)17(24)11-15)22(28)26(19)18(12-31-2)14-7-5-4-6-8-14/h4-11,18,27H,3,12-13H2,1-2H3/t18-/m0/s1
InChIKeyHPRYKPWPZINCSB-SFHVURJKSA-N
XLogP3.46
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.40
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one?
The IUPAC name of 5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one (CID 138697778) is 5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one.
What is the SMILES notation for 5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one?
The canonical SMILES for 5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one is CCOCc1nc(O)c(S(=O)(=O)c2ccc(Br)c(F)c2)c(=O)n1[C@@H](COC)c1ccccc1.
What is the InChIKey of 5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one?
The InChIKey is HPRYKPWPZINCSB-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22BrFN2O6S/c1-3-32-13-19-25-21(27)20(33(29,30)15-9-10-16(23)17(24)11-15)22(28)26(19)18(12-31-2)14-7-5-4-6-8-14/h4-11,18,27H,3,12-13H2,1-2H3/t18-/m0/s1.
What are the key properties of 5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one?
5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one has a molecular weight of 541.40 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one is sourced from PubChem (CID 138697778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).