5-chloro-2-fluoro-3-[1-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile

C₂₁H₁₄ClF₅N₄O₃ — CID 155319866

About 5-chloro-2-fluoro-3-[1-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile

5-chloro-2-fluoro-3-[1-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile (PubChem CID 155319866) has the molecular formula C₂₁H₁₄ClF₅N₄O₃ and a molecular weight of 500.81 g/mol. Its IUPAC name is 5-chloro-2-fluoro-3-[1-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 5-chloro-2-fluoro-3-[1-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile
• PubChem CID: 155319866
• Molecular Formula: C₂₁H₁₄ClF₅N₄O₃
• Molecular Weight: 500.81 g/mol
• Exact Mass: 500.07
• IUPAC Name: 5-chloro-2-fluoro-3-[1-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile
• SMILES: COc1nc(C)ccc1Cn1cnc(C(F)(F)C(F)F)c(Oc2cc(Cl)cc(C#N)c2F)c1=O
• InChI: InChI=1S/C21H14ClF5N4O3/c1-10-3-4-11(18(30-10)33-2)8-31-9-29-17(21(26,27)20(24)25)16(19(31)32)34-14-6-13(22)5-12(7-28)15(14)23/h3-6,9,20H,8H2,1-2H3
• InChIKey: PMJKPBYMCIOQCZ-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 90.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.81
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-3-[1-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile?

The IUPAC name of 5-chloro-2-fluoro-3-[1-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile (CID 155319866) is 5-chloro-2-fluoro-3-[1-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile.

What is the SMILES notation for 5-chloro-2-fluoro-3-[1-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile?

The canonical SMILES for 5-chloro-2-fluoro-3-[1-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile is COc1nc(C)ccc1Cn1cnc(C(F)(F)C(F)F)c(Oc2cc(Cl)cc(C#N)c2F)c1=O.

What is the InChIKey of 5-chloro-2-fluoro-3-[1-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile?

The InChIKey is PMJKPBYMCIOQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF5N4O3/c1-10-3-4-11(18(30-10)33-2)8-31-9-29-17(21(26,27)20(24)25)16(19(31)32)34-14-6-13(22)5-12(7-28)15(14)23/h3-6,9,20H,8H2,1-2H3.

What are the key properties of 5-chloro-2-fluoro-3-[1-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile?

5-chloro-2-fluoro-3-[1-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile has a molecular weight of 500.81 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-fluoro-3-[1-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile is sourced from PubChem (CID 155319866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155319866 — identifiers, structure, computed properties (public domain)

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