2-(4-ethylsulfonylphenyl)-N-[5-(6-fluoro-3-pyridinyl)-4-phenylpyrimidin-2-yl]acetamide

C25H21FN4O3S — CID 78323481

IUPAC2-(4-ethylsulfonylphenyl)-N-[5-(6-fluoro-3-pyridinyl)-4-phenylpyrimidin-2-yl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ncc(-c3ccc(F)nc3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C25H21FN4O3S/c1-2-34(32,33)20-11-8-17(9-12-20)14-23(31)29-25-28-16-21(19-10-13-22(26)27-15-19)24(30-25)18-6-4-3-5-7-18/h3-13,15-16H,2,14H2,1H3,(H,28,29,30,31)
InChIKeyJRKDXPOSBYJTDF-UHFFFAOYSA-N
MW476.53 g/mol
LogP4.32
Rot. Bonds7

About 2-(4-ethylsulfonylphenyl)-N-[5-(6-fluoro-3-pyridinyl)-4-phenylpyrimidin-2-yl]acetamide

2-(4-ethylsulfonylphenyl)-N-[5-(6-fluoro-3-pyridinyl)-4-phenylpyrimidin-2-yl]acetamide (PubChem CID 78323481) has the molecular formula C25H21FN4O3S and a molecular weight of 476.53 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[5-(6-fluoro-3-pyridinyl)-4-phenylpyrimidin-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[5-(6-fluoro-3-pyridinyl)-4-phenylpyrimidin-2-yl]acetamide
PubChem CID78323481
Molecular FormulaC25H21FN4O3S
Molecular Weight476.53 g/mol
Exact Mass476.13
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[5-(6-fluoro-3-pyridinyl)-4-phenylpyrimidin-2-yl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ncc(-c3ccc(F)nc3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C25H21FN4O3S/c1-2-34(32,33)20-11-8-17(9-12-20)14-23(31)29-25-28-16-21(19-10-13-22(26)27-15-19)24(30-25)18-6-4-3-5-7-18/h3-13,15-16H,2,14H2,1H3,(H,28,29,30,31)
InChIKeyJRKDXPOSBYJTDF-UHFFFAOYSA-N
XLogP4.32
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[5-(6-fluoro-3-pyridinyl)-4-phenylpyrimidin-2-yl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[5-(6-fluoro-3-pyridinyl)-4-phenylpyrimidin-2-yl]acetamide (CID 78323481) is 2-(4-ethylsulfonylphenyl)-N-[5-(6-fluoro-3-pyridinyl)-4-phenylpyrimidin-2-yl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[5-(6-fluoro-3-pyridinyl)-4-phenylpyrimidin-2-yl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[5-(6-fluoro-3-pyridinyl)-4-phenylpyrimidin-2-yl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ncc(-c3ccc(F)nc3)c(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[5-(6-fluoro-3-pyridinyl)-4-phenylpyrimidin-2-yl]acetamide?
The InChIKey is JRKDXPOSBYJTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3S/c1-2-34(32,33)20-11-8-17(9-12-20)14-23(31)29-25-28-16-21(19-10-13-22(26)27-15-19)24(30-25)18-6-4-3-5-7-18/h3-13,15-16H,2,14H2,1H3,(H,28,29,30,31).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[5-(6-fluoro-3-pyridinyl)-4-phenylpyrimidin-2-yl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[5-(6-fluoro-3-pyridinyl)-4-phenylpyrimidin-2-yl]acetamide has a molecular weight of 476.53 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-N-[5-(6-fluoro-3-pyridinyl)-4-phenylpyrimidin-2-yl]acetamide is sourced from PubChem (CID 78323481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).