2-[5-ethylsulfonyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]-2-methylpropanenitrile

C19H19F5N4O4S — CID 154691521

About 2-[5-ethylsulfonyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]-2-methylpropanenitrile

2-[5-ethylsulfonyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]-2-methylpropanenitrile (PubChem CID 154691521) has the molecular formula C19H19F5N4O4S and a molecular weight of 494.44 g/mol. Its IUPAC name is 2-[5-ethylsulfonyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[5-ethylsulfonyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]-2-methylpropanenitrile
• PubChem CID: 154691521
• Molecular Formula: C19H19F5N4O4S
• Molecular Weight: 494.44 g/mol
• Exact Mass: 494.10
• IUPAC Name: 2-[5-ethylsulfonyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]-2-methylpropanenitrile
• SMILES: CCS(=O)(=O)c1cc(C(C)(C)C#N)cnc1-c1ncc(OCC(F)(F)C(F)(F)F)c(=O)n1C
• InChI: InChI=1S/C19H19F5N4O4S/c1-5-33(30,31)13-6-11(17(2,3)9-25)7-26-14(13)15-27-8-12(16(29)28(15)4)32-10-18(20,21)19(22,23)24/h6-8H,5,10H2,1-4H3
• InChIKey: XSHWDDFGZBSIDX-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 114.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.44
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethylsulfonyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]-2-methylpropanenitrile?

The IUPAC name of 2-[5-ethylsulfonyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]-2-methylpropanenitrile (CID 154691521) is 2-[5-ethylsulfonyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]-2-methylpropanenitrile.

What is the SMILES notation for 2-[5-ethylsulfonyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]-2-methylpropanenitrile?

The canonical SMILES for 2-[5-ethylsulfonyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]-2-methylpropanenitrile is CCS(=O)(=O)c1cc(C(C)(C)C#N)cnc1-c1ncc(OCC(F)(F)C(F)(F)F)c(=O)n1C.

What is the InChIKey of 2-[5-ethylsulfonyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]-2-methylpropanenitrile?

The InChIKey is XSHWDDFGZBSIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F5N4O4S/c1-5-33(30,31)13-6-11(17(2,3)9-25)7-26-14(13)15-27-8-12(16(29)28(15)4)32-10-18(20,21)19(22,23)24/h6-8H,5,10H2,1-4H3.

What are the key properties of 2-[5-ethylsulfonyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]-2-methylpropanenitrile?

2-[5-ethylsulfonyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]-2-methylpropanenitrile has a molecular weight of 494.44 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-ethylsulfonyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 154691521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).