5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-3-[1-(3-fluorophenyl)-2-methoxyethyl]-6-hydroxypyrimidin-4-one

C22H21BrF2N2O6S — CID 138698364

IUPAC5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-3-[1-(3-fluorophenyl)-2-methoxyethyl]-6-hydroxypyrimidin-4-one
SMILESCCOCc1nc(O)c(S(=O)(=O)c2ccc(Br)c(F)c2)c(=O)n1C(COC)c1cccc(F)c1
InChIInChI=1S/C22H21BrF2N2O6S/c1-3-33-12-19-26-21(28)20(34(30,31)15-7-8-16(23)17(25)10-15)22(29)27(19)18(11-32-2)13-5-4-6-14(24)9-13/h4-10,18,28H,3,11-12H2,1-2H3
InChIKeyDWNOSAINGPUWTH-UHFFFAOYSA-N
MW559.39 g/mol
LogP3.59
Rot. Bonds9

About 5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-3-[1-(3-fluorophenyl)-2-methoxyethyl]-6-hydroxypyrimidin-4-one

5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-3-[1-(3-fluorophenyl)-2-methoxyethyl]-6-hydroxypyrimidin-4-one (PubChem CID 138698364) has the molecular formula C22H21BrF2N2O6S and a molecular weight of 559.39 g/mol. Its IUPAC name is 5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-3-[1-(3-fluorophenyl)-2-methoxyethyl]-6-hydroxypyrimidin-4-one.

Molecular Properties

Compound Name5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-3-[1-(3-fluorophenyl)-2-methoxyethyl]-6-hydroxypyrimidin-4-one
PubChem CID138698364
Molecular FormulaC22H21BrF2N2O6S
Molecular Weight559.39 g/mol
Exact Mass558.03
IUPAC Name5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-3-[1-(3-fluorophenyl)-2-methoxyethyl]-6-hydroxypyrimidin-4-one
SMILESCCOCc1nc(O)c(S(=O)(=O)c2ccc(Br)c(F)c2)c(=O)n1C(COC)c1cccc(F)c1
InChIInChI=1S/C22H21BrF2N2O6S/c1-3-33-12-19-26-21(28)20(34(30,31)15-7-8-16(23)17(25)10-15)22(29)27(19)18(11-32-2)13-5-4-6-14(24)9-13/h4-10,18,28H,3,11-12H2,1-2H3
InChIKeyDWNOSAINGPUWTH-UHFFFAOYSA-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-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-3-[1-(3-fluorophenyl)-2-methoxyethyl]-6-hydroxypyrimidin-4-one?
The IUPAC name of 5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-3-[1-(3-fluorophenyl)-2-methoxyethyl]-6-hydroxypyrimidin-4-one (CID 138698364) is 5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-3-[1-(3-fluorophenyl)-2-methoxyethyl]-6-hydroxypyrimidin-4-one.
What is the SMILES notation for 5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-3-[1-(3-fluorophenyl)-2-methoxyethyl]-6-hydroxypyrimidin-4-one?
The canonical SMILES for 5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-3-[1-(3-fluorophenyl)-2-methoxyethyl]-6-hydroxypyrimidin-4-one is CCOCc1nc(O)c(S(=O)(=O)c2ccc(Br)c(F)c2)c(=O)n1C(COC)c1cccc(F)c1.
What is the InChIKey of 5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-3-[1-(3-fluorophenyl)-2-methoxyethyl]-6-hydroxypyrimidin-4-one?
The InChIKey is DWNOSAINGPUWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrF2N2O6S/c1-3-33-12-19-26-21(28)20(34(30,31)15-7-8-16(23)17(25)10-15)22(29)27(19)18(11-32-2)13-5-4-6-14(24)9-13/h4-10,18,28H,3,11-12H2,1-2H3.
What are the key properties of 5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-3-[1-(3-fluorophenyl)-2-methoxyethyl]-6-hydroxypyrimidin-4-one?
5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-3-[1-(3-fluorophenyl)-2-methoxyethyl]-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-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-3-[1-(3-fluorophenyl)-2-methoxyethyl]-6-hydroxypyrimidin-4-one is sourced from PubChem (CID 138698364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).