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

C29H27F2N3O7S — CID 138697586

IUPAC2-[4-[2-(ethoxymethyl)-1-[1-(3-fluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonyl-2-fluorophenyl]benzamide
SMILESCCOCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccccc3C(N)=O)c(F)c2)c(=O)n1C(COC)c1cccc(F)c1
InChIInChI=1S/C29H27F2N3O7S/c1-3-41-16-25-33-28(36)26(29(37)34(25)24(15-40-2)17-7-6-8-18(30)13-17)42(38,39)19-11-12-21(23(31)14-19)20-9-4-5-10-22(20)27(32)35/h4-14,24,36H,3,15-16H2,1-2H3,(H2,32,35)
InChIKeyGYNLHBGYTJXEDX-UHFFFAOYSA-N
MW599.61 g/mol
LogP3.60
Rot. Bonds11

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

2-[4-[2-(ethoxymethyl)-1-[1-(3-fluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonyl-2-fluorophenyl]benzamide (PubChem CID 138697586) has the molecular formula C29H27F2N3O7S and a molecular weight of 599.61 g/mol. Its IUPAC name is 2-[4-[2-(ethoxymethyl)-1-[1-(3-fluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonyl-2-fluorophenyl]benzamide.

Molecular Properties

Compound Name2-[4-[2-(ethoxymethyl)-1-[1-(3-fluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonyl-2-fluorophenyl]benzamide
PubChem CID138697586
Molecular FormulaC29H27F2N3O7S
Molecular Weight599.61 g/mol
Exact Mass599.15
IUPAC Name2-[4-[2-(ethoxymethyl)-1-[1-(3-fluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonyl-2-fluorophenyl]benzamide
SMILESCCOCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccccc3C(N)=O)c(F)c2)c(=O)n1C(COC)c1cccc(F)c1
InChIInChI=1S/C29H27F2N3O7S/c1-3-41-16-25-33-28(36)26(29(37)34(25)24(15-40-2)17-7-6-8-18(30)13-17)42(38,39)19-11-12-21(23(31)14-19)20-9-4-5-10-22(20)27(32)35/h4-14,24,36H,3,15-16H2,1-2H3,(H2,32,35)
InChIKeyGYNLHBGYTJXEDX-UHFFFAOYSA-N
XLogP3.60
TPSA150.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.61
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(ethoxymethyl)-1-[1-(3-fluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonyl-2-fluorophenyl]benzamide?
The IUPAC name of 2-[4-[2-(ethoxymethyl)-1-[1-(3-fluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonyl-2-fluorophenyl]benzamide (CID 138697586) is 2-[4-[2-(ethoxymethyl)-1-[1-(3-fluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonyl-2-fluorophenyl]benzamide.
What is the SMILES notation for 2-[4-[2-(ethoxymethyl)-1-[1-(3-fluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonyl-2-fluorophenyl]benzamide?
The canonical SMILES for 2-[4-[2-(ethoxymethyl)-1-[1-(3-fluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonyl-2-fluorophenyl]benzamide is CCOCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccccc3C(N)=O)c(F)c2)c(=O)n1C(COC)c1cccc(F)c1.
What is the InChIKey of 2-[4-[2-(ethoxymethyl)-1-[1-(3-fluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonyl-2-fluorophenyl]benzamide?
The InChIKey is GYNLHBGYTJXEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N3O7S/c1-3-41-16-25-33-28(36)26(29(37)34(25)24(15-40-2)17-7-6-8-18(30)13-17)42(38,39)19-11-12-21(23(31)14-19)20-9-4-5-10-22(20)27(32)35/h4-14,24,36H,3,15-16H2,1-2H3,(H2,32,35).
What are the key properties of 2-[4-[2-(ethoxymethyl)-1-[1-(3-fluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonyl-2-fluorophenyl]benzamide?
2-[4-[2-(ethoxymethyl)-1-[1-(3-fluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonyl-2-fluorophenyl]benzamide has a molecular weight of 599.61 g/mol, XLogP of 3.60, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(ethoxymethyl)-1-[1-(3-fluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonyl-2-fluorophenyl]benzamide is sourced from PubChem (CID 138697586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).