methyl 5-[5-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]pyridine-2-carboxylate

C20H16Cl2IN4O3P — CID 171820603

IUPACmethyl 5-[5-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]pyridine-2-carboxylate
SMILES[H]/N=C(\c1ccc(C(=O)OC)nc1)c1cc(OCc2c(Cl)cncc2Cl)ccc1NPI
InChIInChI=1S/C20H16Cl2IN4O3P/c1-29-20(28)18-4-2-11(7-26-18)19(24)13-6-12(3-5-17(13)27-31-23)30-10-14-15(21)8-25-9-16(14)22/h2-9,24,27,31H,10H2,1H3/b24-19+
InChIKeyMDHALSNQDWPODL-LYBHJNIJSA-N
MW589.16 g/mol
LogP5.92
Rot. Bonds8

About methyl 5-[5-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]pyridine-2-carboxylate

methyl 5-[5-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]pyridine-2-carboxylate (PubChem CID 171820603) has the molecular formula C20H16Cl2IN4O3P and a molecular weight of 589.16 g/mol. Its IUPAC name is methyl 5-[5-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[5-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]pyridine-2-carboxylate
PubChem CID171820603
Molecular FormulaC20H16Cl2IN4O3P
Molecular Weight589.16 g/mol
Exact Mass587.94
IUPAC Namemethyl 5-[5-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]pyridine-2-carboxylate
SMILES[H]/N=C(\c1ccc(C(=O)OC)nc1)c1cc(OCc2c(Cl)cncc2Cl)ccc1NPI
InChIInChI=1S/C20H16Cl2IN4O3P/c1-29-20(28)18-4-2-11(7-26-18)19(24)13-6-12(3-5-17(13)27-31-23)30-10-14-15(21)8-25-9-16(14)22/h2-9,24,27,31H,10H2,1H3/b24-19+
InChIKeyMDHALSNQDWPODL-LYBHJNIJSA-N
XLogP5.92
TPSA97.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.16
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-[5-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]pyridine-2-carboxylate with MolForge

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Related Compounds

4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(6-fluoropyridine-3-carboximidoyl)-N-iodophosphanylaniline
CID 164565816
5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]-2-fluoropyridine-3-carbonitrile
CID 170708961
5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-N-methylpyridin-2-amine;cyclopropanecarbaldehyde
CID 166462417
5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]pyridin-2-amine
CID 156804577
4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyridine-3-carboximidoyl]aniline
CID 164565862
ethyl 2-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 164565870
4-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-1,4-diazepan-2-one
CID 164565855
3-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 164565886
5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 166462316
N-(cyclopropylmethyl)-1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]-4-fluoro-2-pyridinyl]-3-methylazetidin-3-amine
CID 170708814
4-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-2-(6-pyrrolidin-1-ylpyridine-3-carboximidoyl)aniline
CID 164565902
4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(7-methylsulfinyl-2,7-diazaspiro[3.4]octan-2-yl)pyrimidine-5-carboximidoyl]aniline
CID 164565703

Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[5-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]pyridine-2-carboxylate (CID 171820603) is methyl 5-[5-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[5-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[5-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]pyridine-2-carboxylate is [H]/N=C(\c1ccc(C(=O)OC)nc1)c1cc(OCc2c(Cl)cncc2Cl)ccc1NPI.
What is the InChIKey of methyl 5-[5-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]pyridine-2-carboxylate?
The InChIKey is MDHALSNQDWPODL-LYBHJNIJSA-N. The full InChI is InChI=1S/C20H16Cl2IN4O3P/c1-29-20(28)18-4-2-11(7-26-18)19(24)13-6-12(3-5-17(13)27-31-23)30-10-14-15(21)8-25-9-16(14)22/h2-9,24,27,31H,10H2,1H3/b24-19+.
What are the key properties of methyl 5-[5-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]pyridine-2-carboxylate?
methyl 5-[5-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]pyridine-2-carboxylate has a molecular weight of 589.16 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]pyridine-2-carboxylate is sourced from PubChem (CID 171820603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).