5-chloro-3-[1-[(2-chloro-4-methoxy-6-methylpyrimidin-5-yl)methyl]-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-5-yl]oxy-2-fluorobenzonitrile

C₂₀H₁₁Cl₂F₆N₅O₃ — CID 154942160

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

5-chloro-3-[1-[(2-chloro-4-methoxy-6-methylpyrimidin-5-yl)methyl]-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-5-yl]oxy-2-fluorobenzonitrile (PubChem CID 154942160) has the molecular formula C₂₀H₁₁Cl₂F₆N₅O₃ and a molecular weight of 554.23 g/mol. Its IUPAC name is 5-chloro-3-[1-[(2-chloro-4-methoxy-6-methylpyrimidin-5-yl)methyl]-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-5-yl]oxy-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 5-chloro-3-[1-[(2-chloro-4-methoxy-6-methylpyrimidin-5-yl)methyl]-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-5-yl]oxy-2-fluorobenzonitrile
• PubChem CID: 154942160
• Molecular Formula: C₂₀H₁₁Cl₂F₆N₅O₃
• Molecular Weight: 554.23 g/mol
• Exact Mass: 553.01
• IUPAC Name: 5-chloro-3-[1-[(2-chloro-4-methoxy-6-methylpyrimidin-5-yl)methyl]-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-5-yl]oxy-2-fluorobenzonitrile
• SMILES: COc1nc(Cl)nc(C)c1Cn1cnc(C(F)(F)C(F)(F)F)c(Oc2cc(Cl)cc(C#N)c2F)c1=O
• InChI: InChI=1S/C20H11Cl2F6N5O3/c1-8-11(16(35-2)32-18(22)31-8)6-33-7-30-15(19(24,25)20(26,27)28)14(17(33)34)36-12-4-10(21)3-9(5-29)13(12)23/h3-4,7H,6H2,1-2H3
• InChIKey: XUHWDXXABDIRGF-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 102.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.23
LogP ≤ 5	5.16
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 5-chloro-3-[1-[(2-chloro-4-methoxy-6-methylpyrimidin-5-yl)methyl]-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-5-yl]oxy-2-fluorobenzonitrile?

The IUPAC name of 5-chloro-3-[1-[(2-chloro-4-methoxy-6-methylpyrimidin-5-yl)methyl]-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-5-yl]oxy-2-fluorobenzonitrile (CID 154942160) is 5-chloro-3-[1-[(2-chloro-4-methoxy-6-methylpyrimidin-5-yl)methyl]-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-5-yl]oxy-2-fluorobenzonitrile.

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

The canonical SMILES for 5-chloro-3-[1-[(2-chloro-4-methoxy-6-methylpyrimidin-5-yl)methyl]-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-5-yl]oxy-2-fluorobenzonitrile is COc1nc(Cl)nc(C)c1Cn1cnc(C(F)(F)C(F)(F)F)c(Oc2cc(Cl)cc(C#N)c2F)c1=O.

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

The InChIKey is XUHWDXXABDIRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2F6N5O3/c1-8-11(16(35-2)32-18(22)31-8)6-33-7-30-15(19(24,25)20(26,27)28)14(17(33)34)36-12-4-10(21)3-9(5-29)13(12)23/h3-4,7H,6H2,1-2H3.

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

5-chloro-3-[1-[(2-chloro-4-methoxy-6-methylpyrimidin-5-yl)methyl]-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-5-yl]oxy-2-fluorobenzonitrile has a molecular weight of 554.23 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[1-[(2-chloro-4-methoxy-6-methylpyrimidin-5-yl)methyl]-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-5-yl]oxy-2-fluorobenzonitrile is sourced from PubChem (CID 154942160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154942160 — identifiers, structure, computed properties (public domain)

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