3-chloro-5-[1-[5-hydroxy-2-[methoxy-(2-methylaziridin-1-yl)methylidene]-4-methylpent-3-enyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile

C23H22ClF3N4O4 — CID 123814223

About 3-chloro-5-[1-[5-hydroxy-2-[methoxy-(2-methylaziridin-1-yl)methylidene]-4-methylpent-3-enyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile

3-chloro-5-[1-[5-hydroxy-2-[methoxy-(2-methylaziridin-1-yl)methylidene]-4-methylpent-3-enyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile (PubChem CID 123814223) has the molecular formula C23H22ClF3N4O4 and a molecular weight of 510.90 g/mol. Its IUPAC name is 3-chloro-5-[1-[5-hydroxy-2-[methoxy-(2-methylaziridin-1-yl)methylidene]-4-methylpent-3-enyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 3-chloro-5-[1-[5-hydroxy-2-[methoxy-(2-methylaziridin-1-yl)methylidene]-4-methylpent-3-enyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
• PubChem CID: 123814223
• Molecular Formula: C23H22ClF3N4O4
• Molecular Weight: 510.90 g/mol
• Exact Mass: 510.13
• IUPAC Name: 3-chloro-5-[1-[5-hydroxy-2-[methoxy-(2-methylaziridin-1-yl)methylidene]-4-methylpent-3-enyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
• SMILES: COC(=C(C=C(C)CO)Cn1cnc(C(F)(F)F)c(Oc2cc(Cl)cc(C#N)c2)c1=O)N1CC1C
• InChI: InChI=1S/C23H22ClF3N4O4/c1-13(11-32)4-16(22(34-3)31-9-14(31)2)10-30-12-29-20(23(25,26)27)19(21(30)33)35-18-6-15(8-28)5-17(24)7-18/h4-7,12,14,32H,9-11H2,1-3H3
• InChIKey: BDGFQJQOELKNJM-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 100.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.90
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[1-[5-hydroxy-2-[methoxy-(2-methylaziridin-1-yl)methylidene]-4-methylpent-3-enyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?

The IUPAC name of 3-chloro-5-[1-[5-hydroxy-2-[methoxy-(2-methylaziridin-1-yl)methylidene]-4-methylpent-3-enyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile (CID 123814223) is 3-chloro-5-[1-[5-hydroxy-2-[methoxy-(2-methylaziridin-1-yl)methylidene]-4-methylpent-3-enyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile.

What is the SMILES notation for 3-chloro-5-[1-[5-hydroxy-2-[methoxy-(2-methylaziridin-1-yl)methylidene]-4-methylpent-3-enyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?

The canonical SMILES for 3-chloro-5-[1-[5-hydroxy-2-[methoxy-(2-methylaziridin-1-yl)methylidene]-4-methylpent-3-enyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile is COC(=C(C=C(C)CO)Cn1cnc(C(F)(F)F)c(Oc2cc(Cl)cc(C#N)c2)c1=O)N1CC1C.

What is the InChIKey of 3-chloro-5-[1-[5-hydroxy-2-[methoxy-(2-methylaziridin-1-yl)methylidene]-4-methylpent-3-enyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?

The InChIKey is BDGFQJQOELKNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4O4/c1-13(11-32)4-16(22(34-3)31-9-14(31)2)10-30-12-29-20(23(25,26)27)19(21(30)33)35-18-6-15(8-28)5-17(24)7-18/h4-7,12,14,32H,9-11H2,1-3H3.

What are the key properties of 3-chloro-5-[1-[5-hydroxy-2-[methoxy-(2-methylaziridin-1-yl)methylidene]-4-methylpent-3-enyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?

3-chloro-5-[1-[5-hydroxy-2-[methoxy-(2-methylaziridin-1-yl)methylidene]-4-methylpent-3-enyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile has a molecular weight of 510.90 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[1-[5-hydroxy-2-[methoxy-(2-methylaziridin-1-yl)methylidene]-4-methylpent-3-enyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile is sourced from PubChem (CID 123814223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).