4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(6-fluoropyridine-3-carboximidoyl)aniline

C18H13Cl2FN4O — CID 164566081

IUPAC4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(6-fluoropyridine-3-carboximidoyl)aniline
SMILES[H]/N=C(\c1ccc(F)nc1)c1cc(OCc2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C18H13Cl2FN4O/c19-14-7-24-8-15(20)13(14)9-26-11-2-3-16(22)12(5-11)18(23)10-1-4-17(21)25-6-10/h1-8,23H,9,22H2/b23-18+
InChIKeyAOTRIJMTFIZTAE-PTGBLXJZSA-N
MW391.23 g/mol
LogP4.50
Rot. Bonds5

About 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(6-fluoropyridine-3-carboximidoyl)aniline

4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(6-fluoropyridine-3-carboximidoyl)aniline (PubChem CID 164566081) has the molecular formula C18H13Cl2FN4O and a molecular weight of 391.23 g/mol. Its IUPAC name is 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(6-fluoropyridine-3-carboximidoyl)aniline.

Molecular Properties

Compound Name4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(6-fluoropyridine-3-carboximidoyl)aniline
PubChem CID164566081
Molecular FormulaC18H13Cl2FN4O
Molecular Weight391.23 g/mol
Exact Mass390.05
IUPAC Name4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(6-fluoropyridine-3-carboximidoyl)aniline
SMILES[H]/N=C(\c1ccc(F)nc1)c1cc(OCc2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C18H13Cl2FN4O/c19-14-7-24-8-15(20)13(14)9-26-11-2-3-16(22)12(5-11)18(23)10-1-4-17(21)25-6-10/h1-8,23H,9,22H2/b23-18+
InChIKeyAOTRIJMTFIZTAE-PTGBLXJZSA-N
XLogP4.50
TPSA84.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.23
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(6-fluoropyridine-3-carboximidoyl)aniline?
The IUPAC name of 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(6-fluoropyridine-3-carboximidoyl)aniline (CID 164566081) is 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(6-fluoropyridine-3-carboximidoyl)aniline.
What is the SMILES notation for 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(6-fluoropyridine-3-carboximidoyl)aniline?
The canonical SMILES for 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(6-fluoropyridine-3-carboximidoyl)aniline is [H]/N=C(\c1ccc(F)nc1)c1cc(OCc2c(Cl)cncc2Cl)ccc1N.
What is the InChIKey of 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(6-fluoropyridine-3-carboximidoyl)aniline?
The InChIKey is AOTRIJMTFIZTAE-PTGBLXJZSA-N. The full InChI is InChI=1S/C18H13Cl2FN4O/c19-14-7-24-8-15(20)13(14)9-26-11-2-3-16(22)12(5-11)18(23)10-1-4-17(21)25-6-10/h1-8,23H,9,22H2/b23-18+.
What are the key properties of 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(6-fluoropyridine-3-carboximidoyl)aniline?
4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(6-fluoropyridine-3-carboximidoyl)aniline has a molecular weight of 391.23 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(6-fluoropyridine-3-carboximidoyl)aniline is sourced from PubChem (CID 164566081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).