5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]pyridin-2-amine

C20H19Cl2IN5OP — CID 156804577

IUPAC5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]pyridin-2-amine
SMILES[H]/N=C(\c1ccc(N)nc1)c1cc(O[C@H](C)c2c(Cl)cnc(C)c2Cl)ccc1NPI
InChIInChI=1S/C20H19Cl2IN5OP/c1-10-19(22)18(15(21)9-26-10)11(2)29-13-4-5-16(28-30-23)14(7-13)20(25)12-3-6-17(24)27-8-12/h3-9,11,25,28,30H,1-2H3,(H2,24,27)/b25-20+/t11-/m1/s1
InChIKeyLCEHGTVJIPDVPQ-XTFYIUDMSA-N
MW574.19 g/mol
LogP6.59
Rot. Bonds7

About 5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]pyridin-2-amine

5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]pyridin-2-amine (PubChem CID 156804577) has the molecular formula C20H19Cl2IN5OP and a molecular weight of 574.19 g/mol. Its IUPAC name is 5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]pyridin-2-amine.

Molecular Properties

Compound Name5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]pyridin-2-amine
PubChem CID156804577
Molecular FormulaC20H19Cl2IN5OP
Molecular Weight574.19 g/mol
Exact Mass572.97
IUPAC Name5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]pyridin-2-amine
SMILES[H]/N=C(\c1ccc(N)nc1)c1cc(O[C@H](C)c2c(Cl)cnc(C)c2Cl)ccc1NPI
InChIInChI=1S/C20H19Cl2IN5OP/c1-10-19(22)18(15(21)9-26-10)11(2)29-13-4-5-16(28-30-23)14(7-13)20(25)12-3-6-17(24)27-8-12/h3-9,11,25,28,30H,1-2H3,(H2,24,27)/b25-20+/t11-/m1/s1
InChIKeyLCEHGTVJIPDVPQ-XTFYIUDMSA-N
XLogP6.59
TPSA96.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.19
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]benzenecarboximidoyl]pyridin-2-amine;thiolane
CID 156804645
5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]-2-fluoropyridine-3-carbonitrile
CID 170708961
methyl 4-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 167156297
methyl 5-[5-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]pyridine-2-carboxylate
CID 171820603
4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[6-(4-methylpiperazin-1-yl)pyridine-3-carboximidoyl]aniline
CID 177139646
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-4-pyridinyl)methoxy]-2-(6-fluoropyridine-3-carboximidoyl)-N-iodophosphanylaniline
CID 164565816
4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(6-thiomorpholin-4-ylpyridine-3-carboximidoyl)aniline
CID 164566041
N-[2-(6-chloropyridine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]oxan-2-amine
CID 167155914
2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-iminoacetaldehyde
CID 126481518
N-[5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-2-(dimethylamino)acetamide
CID 167291158
2-(6-chloropyridazine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline
CID 170708740

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]pyridin-2-amine?
The IUPAC name of 5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]pyridin-2-amine (CID 156804577) is 5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]pyridin-2-amine.
What is the SMILES notation for 5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]pyridin-2-amine?
The canonical SMILES for 5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]pyridin-2-amine is [H]/N=C(\c1ccc(N)nc1)c1cc(O[C@H](C)c2c(Cl)cnc(C)c2Cl)ccc1NPI.
What is the InChIKey of 5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]pyridin-2-amine?
The InChIKey is LCEHGTVJIPDVPQ-XTFYIUDMSA-N. The full InChI is InChI=1S/C20H19Cl2IN5OP/c1-10-19(22)18(15(21)9-26-10)11(2)29-13-4-5-16(28-30-23)14(7-13)20(25)12-3-6-17(24)27-8-12/h3-9,11,25,28,30H,1-2H3,(H2,24,27)/b25-20+/t11-/m1/s1.
What are the key properties of 5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]pyridin-2-amine?
5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]pyridin-2-amine has a molecular weight of 574.19 g/mol, XLogP of 6.59, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]pyridin-2-amine is sourced from PubChem (CID 156804577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).