3-[(1R)-1-[5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile

C23H21BrFN3O6S — CID 138698357

IUPAC3-[(1R)-1-[5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile
SMILESCCOCc1nc(O)c(S(=O)(=O)c2ccc(Br)c(F)c2)c(=O)n1[C@@H](COC)c1cccc(C#N)c1
InChIInChI=1S/C23H21BrFN3O6S/c1-3-34-13-20-27-22(29)21(35(31,32)16-7-8-17(24)18(25)10-16)23(30)28(20)19(12-33-2)15-6-4-5-14(9-15)11-26/h4-10,19,29H,3,12-13H2,1-2H3/t19-/m0/s1
InChIKeyKZUVAKUHMDSJKA-IBGZPJMESA-N
MW566.41 g/mol
LogP3.33
Rot. Bonds9

About 3-[(1R)-1-[5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile

3-[(1R)-1-[5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile (PubChem CID 138698357) has the molecular formula C23H21BrFN3O6S and a molecular weight of 566.41 g/mol. Its IUPAC name is 3-[(1R)-1-[5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile.

Molecular Properties

Compound Name3-[(1R)-1-[5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile
PubChem CID138698357
Molecular FormulaC23H21BrFN3O6S
Molecular Weight566.41 g/mol
Exact Mass565.03
IUPAC Name3-[(1R)-1-[5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile
SMILESCCOCc1nc(O)c(S(=O)(=O)c2ccc(Br)c(F)c2)c(=O)n1[C@@H](COC)c1cccc(C#N)c1
InChIInChI=1S/C23H21BrFN3O6S/c1-3-34-13-20-27-22(29)21(35(31,32)16-7-8-17(24)18(25)10-16)23(30)28(20)19(12-33-2)15-6-4-5-14(9-15)11-26/h4-10,19,29H,3,12-13H2,1-2H3/t19-/m0/s1
InChIKeyKZUVAKUHMDSJKA-IBGZPJMESA-N
XLogP3.33
TPSA131.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.41
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile?
The IUPAC name of 3-[(1R)-1-[5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile (CID 138698357) is 3-[(1R)-1-[5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile.
What is the SMILES notation for 3-[(1R)-1-[5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile?
The canonical SMILES for 3-[(1R)-1-[5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile is CCOCc1nc(O)c(S(=O)(=O)c2ccc(Br)c(F)c2)c(=O)n1[C@@H](COC)c1cccc(C#N)c1.
What is the InChIKey of 3-[(1R)-1-[5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile?
The InChIKey is KZUVAKUHMDSJKA-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21BrFN3O6S/c1-3-34-13-20-27-22(29)21(35(31,32)16-7-8-17(24)18(25)10-16)23(30)28(20)19(12-33-2)15-6-4-5-14(9-15)11-26/h4-10,19,29H,3,12-13H2,1-2H3/t19-/m0/s1.
What are the key properties of 3-[(1R)-1-[5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile?
3-[(1R)-1-[5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile has a molecular weight of 566.41 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[5-(4-bromo-3-fluorophenyl)sulfonyl-2-(ethoxymethyl)-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile is sourced from PubChem (CID 138698357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).