methyl 3-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate

C20H16ClN3O3 — CID 109199300

IUPACmethyl 3-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(Nc3ccc(Cl)cc3)cn2)c1
InChIInChI=1S/C20H16ClN3O3/c1-27-20(26)13-3-2-4-16(11-13)24-19(25)18-10-9-17(12-22-18)23-15-7-5-14(21)6-8-15/h2-12,23H,1H3,(H,24,25)
InChIKeyYMROOHWKGDPPDL-UHFFFAOYSA-N
MW381.82 g/mol
LogP4.52
Rot. Bonds5

About methyl 3-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate

methyl 3-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate (PubChem CID 109199300) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is methyl 3-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate
PubChem CID109199300
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Namemethyl 3-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(Nc3ccc(Cl)cc3)cn2)c1
InChIInChI=1S/C20H16ClN3O3/c1-27-20(26)13-3-2-4-16(11-13)24-19(25)18-10-9-17(12-22-18)23-15-7-5-14(21)6-8-15/h2-12,23H,1H3,(H,24,25)
InChIKeyYMROOHWKGDPPDL-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-[(3-chlorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109199182
methyl 3-[[6-(phenylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109197014
methyl 4-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate
CID 109199301
methyl 3-[[5-(2-chloroanilino)pyridine-2-carbonyl]amino]benzoate
CID 109199140
methyl 3-[[6-(4-chloroanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109128748
methyl 3-[[6-(4-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109358245
methyl 3-[[6-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109200517
methyl 3-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]benzoate
CID 109200498
methyl 3-[(5-bromopyridine-2-carbonyl)amino]benzoate
CID 62958863
methyl 3-[(5-chloropyrazine-2-carbonyl)amino]benzoate
CID 103817046
methyl 3-[[6-[(4-chlorophenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109128785
methyl 4-[[6-[(4-chloro-2-methylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109199430

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate (CID 109199300) is methyl 3-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2ccc(Nc3ccc(Cl)cc3)cn2)c1.
What is the InChIKey of methyl 3-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate?
The InChIKey is YMROOHWKGDPPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c1-27-20(26)13-3-2-4-16(11-13)24-19(25)18-10-9-17(12-22-18)23-15-7-5-14(21)6-8-15/h2-12,23H,1H3,(H,24,25).
What are the key properties of methyl 3-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate?
methyl 3-[[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 3-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 109199300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).