Methyl (E)-3-[3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-6-oxo-1H-pyridazin-5-yl]prop-2-enoate

C₂₁H₁₃ClF₃N₅O₅ — CID 130436021

About Methyl (E)-3-[3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-6-oxo-1H-pyridazin-5-yl]prop-2-enoate

Methyl (E)-3-[3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-6-oxo-1H-pyridazin-5-yl]prop-2-enoate (PubChem CID 130436021) has the molecular formula C₂₁H₁₃ClF₃N₅O₅ and a molecular weight of 507.81 g/mol. Its IUPAC name is methyl (E)-3-[3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-6-oxo-1H-pyridazin-5-yl]prop-2-enoate.

Molecular Properties

• Compound Name: Methyl (E)-3-[3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-6-oxo-1H-pyridazin-5-yl]prop-2-enoate
• PubChem CID: 130436021
• Molecular Formula: C₂₁H₁₃ClF₃N₅O₅
• Molecular Weight: 507.81 g/mol
• Exact Mass: 507.06
• IUPAC Name: methyl (E)-3-[3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-6-oxo-1H-pyridazin-5-yl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1cc(Cn2cnc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O
• InChI: InChI=1S/C21H13ClF3N5O5/c1-34-16(31)3-2-12-6-14(28-29-19(12)32)9-30-10-27-18(21(23,24)25)17(20(30)33)35-15-5-11(8-26)4-13(22)7-15/h2-7,10H,9H2,1H3,(H,29,32)/b3-2+
• InChIKey: UWLKWVDSDPRGNB-NSCUHMNNSA-N
• XLogP: 2.90
• TPSA: 139.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.81
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl (E)-3-[3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-6-oxo-1H-pyridazin-5-yl]prop-2-enoate?

The IUPAC name of Methyl (E)-3-[3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-6-oxo-1H-pyridazin-5-yl]prop-2-enoate (CID 130436021) is methyl (E)-3-[3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-6-oxo-1H-pyridazin-5-yl]prop-2-enoate.

What is the SMILES notation for Methyl (E)-3-[3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-6-oxo-1H-pyridazin-5-yl]prop-2-enoate?

The canonical SMILES for Methyl (E)-3-[3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-6-oxo-1H-pyridazin-5-yl]prop-2-enoate is COC(=O)/C=C/c1cc(Cn2cnc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O.

What is the InChIKey of Methyl (E)-3-[3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-6-oxo-1H-pyridazin-5-yl]prop-2-enoate?

The InChIKey is UWLKWVDSDPRGNB-NSCUHMNNSA-N. The full InChI is InChI=1S/C21H13ClF3N5O5/c1-34-16(31)3-2-12-6-14(28-29-19(12)32)9-30-10-27-18(21(23,24)25)17(20(30)33)35-15-5-11(8-26)4-13(22)7-15/h2-7,10H,9H2,1H3,(H,29,32)/b3-2+.

What are the key properties of Methyl (E)-3-[3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-6-oxo-1H-pyridazin-5-yl]prop-2-enoate?

Methyl (E)-3-[3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-6-oxo-1H-pyridazin-5-yl]prop-2-enoate has a molecular weight of 507.81 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (E)-3-[3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-6-oxo-1H-pyridazin-5-yl]prop-2-enoate is sourced from PubChem (CID 130436021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130436021 — identifiers, structure, computed properties (public domain)

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