2-[2-(4-fluorophenyl)-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]acetamide

C23H32BFN4O6S — CID 18932930

IUPAC2-[2-(4-fluorophenyl)-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]acetamide
SMILESCC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(NS(C)(=O)=O)c1=O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C23H32BFN4O6S/c1-14(2)19(24-34-22(3,4)23(5,6)35-24)27-18(30)13-29-20(15-8-10-16(25)11-9-15)26-12-17(21(29)31)28-36(7,32)33/h8-12,14,19,28H,13H2,1-7H3,(H,27,30)
InChIKeyQUUZCLJLZNHUKD-UHFFFAOYSA-N
MW522.41 g/mol
LogP2.19
Rot. Bonds8

About 2-[2-(4-fluorophenyl)-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]acetamide

2-[2-(4-fluorophenyl)-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]acetamide (PubChem CID 18932930) has the molecular formula C23H32BFN4O6S and a molecular weight of 522.41 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]acetamide
PubChem CID18932930
Molecular FormulaC23H32BFN4O6S
Molecular Weight522.41 g/mol
Exact Mass522.21
IUPAC Name2-[2-(4-fluorophenyl)-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]acetamide
SMILESCC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(NS(C)(=O)=O)c1=O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C23H32BFN4O6S/c1-14(2)19(24-34-22(3,4)23(5,6)35-24)27-18(30)13-29-20(15-8-10-16(25)11-9-15)26-12-17(21(29)31)28-36(7,32)33/h8-12,14,19,28H,13H2,1-7H3,(H,27,30)
InChIKeyQUUZCLJLZNHUKD-UHFFFAOYSA-N
XLogP2.19
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.41
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]acetamide?
The IUPAC name of 2-[2-(4-fluorophenyl)-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]acetamide (CID 18932930) is 2-[2-(4-fluorophenyl)-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]acetamide.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]acetamide?
The canonical SMILES for 2-[2-(4-fluorophenyl)-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]acetamide is CC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(NS(C)(=O)=O)c1=O)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[2-(4-fluorophenyl)-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]acetamide?
The InChIKey is QUUZCLJLZNHUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BFN4O6S/c1-14(2)19(24-34-22(3,4)23(5,6)35-24)27-18(30)13-29-20(15-8-10-16(25)11-9-15)26-12-17(21(29)31)28-36(7,32)33/h8-12,14,19,28H,13H2,1-7H3,(H,27,30).
What are the key properties of 2-[2-(4-fluorophenyl)-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]acetamide?
2-[2-(4-fluorophenyl)-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]acetamide has a molecular weight of 522.41 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]acetamide is sourced from PubChem (CID 18932930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).