2-[5-cyano-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(4-methylsulfonylphenyl)acetamide

C20H15FN4O4S — CID 46395067

IUPAC2-[5-cyano-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(4-methylsulfonylphenyl)acetamide
SMILESCS(=O)(=O)c1ccc(NC(=O)Cn2c(-c3ccc(F)cc3)ncc(C#N)c2=O)cc1
InChIInChI=1S/C20H15FN4O4S/c1-30(28,29)17-8-6-16(7-9-17)24-18(26)12-25-19(13-2-4-15(21)5-3-13)23-11-14(10-22)20(25)27/h2-9,11H,12H2,1H3,(H,24,26)
InChIKeyLFWDVBURZMEGHC-UHFFFAOYSA-N
MW426.43 g/mol
LogP1.96
Rot. Bonds5

About 2-[5-cyano-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(4-methylsulfonylphenyl)acetamide

2-[5-cyano-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(4-methylsulfonylphenyl)acetamide (PubChem CID 46395067) has the molecular formula C20H15FN4O4S and a molecular weight of 426.43 g/mol. Its IUPAC name is 2-[5-cyano-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-cyano-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(4-methylsulfonylphenyl)acetamide
PubChem CID46395067
Molecular FormulaC20H15FN4O4S
Molecular Weight426.43 g/mol
Exact Mass426.08
IUPAC Name2-[5-cyano-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(4-methylsulfonylphenyl)acetamide
SMILESCS(=O)(=O)c1ccc(NC(=O)Cn2c(-c3ccc(F)cc3)ncc(C#N)c2=O)cc1
InChIInChI=1S/C20H15FN4O4S/c1-30(28,29)17-8-6-16(7-9-17)24-18(26)12-25-19(13-2-4-15(21)5-3-13)23-11-14(10-22)20(25)27/h2-9,11H,12H2,1H3,(H,24,26)
InChIKeyLFWDVBURZMEGHC-UHFFFAOYSA-N
XLogP1.96
TPSA121.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of 2-[5-cyano-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(4-methylsulfonylphenyl)acetamide (CID 46395067) is 2-[5-cyano-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[5-cyano-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[5-cyano-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(4-methylsulfonylphenyl)acetamide is CS(=O)(=O)c1ccc(NC(=O)Cn2c(-c3ccc(F)cc3)ncc(C#N)c2=O)cc1.
What is the InChIKey of 2-[5-cyano-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(4-methylsulfonylphenyl)acetamide?
The InChIKey is LFWDVBURZMEGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O4S/c1-30(28,29)17-8-6-16(7-9-17)24-18(26)12-25-19(13-2-4-15(21)5-3-13)23-11-14(10-22)20(25)27/h2-9,11H,12H2,1H3,(H,24,26).
What are the key properties of 2-[5-cyano-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(4-methylsulfonylphenyl)acetamide?
2-[5-cyano-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(4-methylsulfonylphenyl)acetamide has a molecular weight of 426.43 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyano-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 46395067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).