N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide

C₂₅H₁₉FN₄O₃ — CID 50783672

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide (PubChem CID 50783672) has the molecular formula C₂₅H₁₉FN₄O₃ and a molecular weight of 442.45 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide
• PubChem CID: 50783672
• Molecular Formula: C₂₅H₁₉FN₄O₃
• Molecular Weight: 442.45 g/mol
• Exact Mass: 442.14
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide
• SMILES: O=C(Nc1ccc2c(c1)OCCO2)c1cccc(Nc2cc(-c3ccc(F)cc3)ncn2)c1
• InChI: InChI=1S/C25H19FN4O3/c26-18-6-4-16(5-7-18)21-14-24(28-15-27-21)29-19-3-1-2-17(12-19)25(31)30-20-8-9-22-23(13-20)33-11-10-32-22/h1-9,12-15H,10-11H2,(H,30,31)(H,27,28,29)
• InChIKey: SNLPTACIAFVNGC-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.45
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide (CID 50783672) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide is O=C(Nc1ccc2c(c1)OCCO2)c1cccc(Nc2cc(-c3ccc(F)cc3)ncn2)c1.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide?

The InChIKey is SNLPTACIAFVNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O3/c26-18-6-4-16(5-7-18)21-14-24(28-15-27-21)29-19-3-1-2-17(12-19)25(31)30-20-8-9-22-23(13-20)33-11-10-32-22/h1-9,12-15H,10-11H2,(H,30,31)(H,27,28,29).

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide?

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide has a molecular weight of 442.45 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 50783672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 50783672 — identifiers, structure, computed properties (public domain)

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