methyl 4-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate

C20H16ClN3O3 — CID 109199301

IUPACmethyl 4-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(Nc3ccc(Cl)cc3)cn2)cc1
InChIInChI=1S/C20H16ClN3O3/c1-27-20(26)13-2-6-16(7-3-13)24-19(25)18-11-10-17(12-22-18)23-15-8-4-14(21)5-9-15/h2-12,23H,1H3,(H,24,25)
InChIKeyZHKRPGNVYCALLT-UHFFFAOYSA-N
MW381.82 g/mol
LogP4.52
Rot. Bonds5

About methyl 4-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate

methyl 4-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate (PubChem CID 109199301) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is methyl 4-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate
PubChem CID109199301
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Namemethyl 4-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(Nc3ccc(Cl)cc3)cn2)cc1
InChIInChI=1S/C20H16ClN3O3/c1-27-20(26)13-2-6-16(7-3-13)24-19(25)18-11-10-17(12-22-18)23-15-8-4-14(21)5-9-15/h2-12,23H,1H3,(H,24,25)
InChIKeyZHKRPGNVYCALLT-UHFFFAOYSA-N
XLogP4.52
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[6-[(4-fluorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109198978
methyl 4-[[6-[(3-chlorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109199182
methyl 3-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate
CID 109199300
methyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109198170
methyl 4-[[6-[(4-chloro-2-methylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109199430
methyl 4-[[6-[(3-chloro-4-methylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109199478
methyl 4-[[6-[(2-chlorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109199100
methyl 4-[[6-(propylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109179188
methyl 3-[[6-(phenylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109197014
methyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109198302
methyl 4-[[5-(2-ethoxyanilino)pyridine-2-carbonyl]amino]benzoate
CID 109200002
ethyl 4-[[5-(3,4-difluoroanilino)pyridine-2-carbonyl]amino]benzoate
CID 109200789

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate (CID 109199301) is methyl 4-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2ccc(Nc3ccc(Cl)cc3)cn2)cc1.
What is the InChIKey of methyl 4-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate?
The InChIKey is ZHKRPGNVYCALLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c1-27-20(26)13-2-6-16(7-3-13)24-19(25)18-11-10-17(12-22-18)23-15-8-4-14(21)5-9-15/h2-12,23H,1H3,(H,24,25).
What are the key properties of methyl 4-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate?
methyl 4-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate has a molecular weight of 381.82 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 109199301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).