5-chloro-2-methyl-3-[[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile

C₁₄H₇ClF₅N₃O₂ — CID 177324589

About 5-chloro-2-methyl-3-[[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile

5-chloro-2-methyl-3-[[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile (PubChem CID 177324589) has the molecular formula C₁₄H₇ClF₅N₃O₂ and a molecular weight of 379.67 g/mol. Its IUPAC name is 5-chloro-2-methyl-3-[[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile.

Molecular Properties

• Compound Name: 5-chloro-2-methyl-3-[[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile
• PubChem CID: 177324589
• Molecular Formula: C₁₄H₇ClF₅N₃O₂
• Molecular Weight: 379.67 g/mol
• Exact Mass: 379.01
• IUPAC Name: 5-chloro-2-methyl-3-[[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile
• SMILES: Cc1c(C#N)cc(Cl)cc1Oc1c(C(F)(F)C(F)(F)F)nc[nH]c1=O
• InChI: InChI=1S/C14H7ClF5N3O2/c1-6-7(4-21)2-8(15)3-9(6)25-10-11(22-5-23-12(10)24)13(16,17)14(18,19)20/h2-3,5H,1H3,(H,22,23,24)
• InChIKey: QAXQIYSWOVDEHW-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 78.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.67
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-3-[[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile?

The IUPAC name of 5-chloro-2-methyl-3-[[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile (CID 177324589) is 5-chloro-2-methyl-3-[[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile.

What is the SMILES notation for 5-chloro-2-methyl-3-[[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile?

The canonical SMILES for 5-chloro-2-methyl-3-[[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile is Cc1c(C#N)cc(Cl)cc1Oc1c(C(F)(F)C(F)(F)F)nc[nH]c1=O.

What is the InChIKey of 5-chloro-2-methyl-3-[[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile?

The InChIKey is QAXQIYSWOVDEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF5N3O2/c1-6-7(4-21)2-8(15)3-9(6)25-10-11(22-5-23-12(10)24)13(16,17)14(18,19)20/h2-3,5H,1H3,(H,22,23,24).

What are the key properties of 5-chloro-2-methyl-3-[[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile?

5-chloro-2-methyl-3-[[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile has a molecular weight of 379.67 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-methyl-3-[[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile is sourced from PubChem (CID 177324589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177324589 — identifiers, structure, computed properties (public domain)

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