2-(6-chloropyridazine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline

C18H14Cl3N5O — CID 170708740

IUPAC2-(6-chloropyridazine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline
SMILES[H]/N=C(\c1ccc(Cl)nn1)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C18H14Cl3N5O/c1-9(17-12(19)7-24-8-13(17)20)27-10-2-3-14(22)11(6-10)18(23)15-4-5-16(21)26-25-15/h2-9,23H,22H2,1H3/b23-18-/t9-/m1/s1
InChIKeyAXIHCCLWINDHJS-KNZBJDSLSA-N
MW422.70 g/mol
LogP4.97
Rot. Bonds5

About 2-(6-chloropyridazine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline

2-(6-chloropyridazine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline (PubChem CID 170708740) has the molecular formula C18H14Cl3N5O and a molecular weight of 422.70 g/mol. Its IUPAC name is 2-(6-chloropyridazine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline.

Molecular Properties

Compound Name2-(6-chloropyridazine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline
PubChem CID170708740
Molecular FormulaC18H14Cl3N5O
Molecular Weight422.70 g/mol
Exact Mass421.03
IUPAC Name2-(6-chloropyridazine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline
SMILES[H]/N=C(\c1ccc(Cl)nn1)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C18H14Cl3N5O/c1-9(17-12(19)7-24-8-13(17)20)27-10-2-3-14(22)11(6-10)18(23)15-4-5-16(21)26-25-15/h2-9,23H,22H2,1H3/b23-18-/t9-/m1/s1
InChIKeyAXIHCCLWINDHJS-KNZBJDSLSA-N
XLogP4.97
TPSA97.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.70
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[6-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]pyridazin-3-yl]-3-methylazetidin-3-amine
CID 170708569
2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-iminoacetaldehyde
CID 126481518
4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[6-[3-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]pyridazine-3-carboximidoyl]aniline
CID 170708727
4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[6-(4-methylpiperazin-1-yl)pyridine-3-carboximidoyl]aniline
CID 177139646
4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(6-thiomorpholin-4-ylpyridine-3-carboximidoyl)aniline
CID 164566041
4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[5-fluoro-6-[3-methyl-3-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)azetidin-1-yl]pyridine-3-carboximidoyl]aniline
CID 170708736
4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboximidoyl)aniline
CID 166462148
[1-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-3-methylazetidin-3-yl]methanol
CID 171827770
2-(6-chloropyrimidine-4-carboximidoyl)-4-propan-2-yloxyaniline
CID 166765017
5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(3-methyl-3-morpholin-4-ylazetidin-1-yl)pyridine-3-carbonitrile
CID 170708567
2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-imino-N-[6-(methylsulfonimidoyl)-3-pyridinyl]acetamide
CID 156577892
1-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-3-[(dimethylamino)methyl]azetidin-3-amine
CID 171827786

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloropyridazine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline?
The IUPAC name of 2-(6-chloropyridazine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline (CID 170708740) is 2-(6-chloropyridazine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline.
What is the SMILES notation for 2-(6-chloropyridazine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline?
The canonical SMILES for 2-(6-chloropyridazine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline is [H]/N=C(\c1ccc(Cl)nn1)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)ccc1N.
What is the InChIKey of 2-(6-chloropyridazine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline?
The InChIKey is AXIHCCLWINDHJS-KNZBJDSLSA-N. The full InChI is InChI=1S/C18H14Cl3N5O/c1-9(17-12(19)7-24-8-13(17)20)27-10-2-3-14(22)11(6-10)18(23)15-4-5-16(21)26-25-15/h2-9,23H,22H2,1H3/b23-18-/t9-/m1/s1.
What are the key properties of 2-(6-chloropyridazine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline?
2-(6-chloropyridazine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline has a molecular weight of 422.70 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloropyridazine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline is sourced from PubChem (CID 170708740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).