3,4,5-trimethoxy-N-[(E)-[4-oxo-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidin-3-yl]methylideneamino]benzamide

C26H22F3N5O5 — CID 135717436

About 3,4,5-trimethoxy-N-[(E)-[4-oxo-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidin-3-yl]methylideneamino]benzamide

3,4,5-trimethoxy-N-[(E)-[4-oxo-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidin-3-yl]methylideneamino]benzamide (PubChem CID 135717436) has the molecular formula C26H22F3N5O5 and a molecular weight of 541.49 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[(E)-[4-oxo-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidin-3-yl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 3,4,5-trimethoxy-N-[(E)-[4-oxo-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidin-3-yl]methylideneamino]benzamide
• PubChem CID: 135717436
• Molecular Formula: C26H22F3N5O5
• Molecular Weight: 541.49 g/mol
• Exact Mass: 541.16
• IUPAC Name: 3,4,5-trimethoxy-N-[(E)-[4-oxo-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidin-3-yl]methylideneamino]benzamide
• SMILES: COc1cc(C(=O)N/N=C/c2c(Nc3cccc(C(F)(F)F)c3)nc3ccccn3c2=O)cc(OC)c1OC
• InChI: InChI=1S/C26H22F3N5O5/c1-37-19-11-15(12-20(38-2)22(19)39-3)24(35)33-30-14-18-23(32-21-9-4-5-10-34(21)25(18)36)31-17-8-6-7-16(13-17)26(27,28)29/h4-14,31H,1-3H3,(H,33,35)/b30-14+
• InChIKey: VVSCGJYQNNLYJQ-AMVVHIIESA-N
• XLogP: 4.25
• TPSA: 115.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.49
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[(E)-[4-oxo-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidin-3-yl]methylideneamino]benzamide?

The IUPAC name of 3,4,5-trimethoxy-N-[(E)-[4-oxo-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidin-3-yl]methylideneamino]benzamide (CID 135717436) is 3,4,5-trimethoxy-N-[(E)-[4-oxo-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidin-3-yl]methylideneamino]benzamide.

What is the SMILES notation for 3,4,5-trimethoxy-N-[(E)-[4-oxo-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidin-3-yl]methylideneamino]benzamide?

The canonical SMILES for 3,4,5-trimethoxy-N-[(E)-[4-oxo-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidin-3-yl]methylideneamino]benzamide is COc1cc(C(=O)N/N=C/c2c(Nc3cccc(C(F)(F)F)c3)nc3ccccn3c2=O)cc(OC)c1OC.

What is the InChIKey of 3,4,5-trimethoxy-N-[(E)-[4-oxo-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidin-3-yl]methylideneamino]benzamide?

The InChIKey is VVSCGJYQNNLYJQ-AMVVHIIESA-N. The full InChI is InChI=1S/C26H22F3N5O5/c1-37-19-11-15(12-20(38-2)22(19)39-3)24(35)33-30-14-18-23(32-21-9-4-5-10-34(21)25(18)36)31-17-8-6-7-16(13-17)26(27,28)29/h4-14,31H,1-3H3,(H,33,35)/b30-14+.

What are the key properties of 3,4,5-trimethoxy-N-[(E)-[4-oxo-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidin-3-yl]methylideneamino]benzamide?

3,4,5-trimethoxy-N-[(E)-[4-oxo-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidin-3-yl]methylideneamino]benzamide has a molecular weight of 541.49 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-trimethoxy-N-[(E)-[4-oxo-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidin-3-yl]methylideneamino]benzamide is sourced from PubChem (CID 135717436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).