methyl 4-chloro-3-[[4-(3-methylanilino)pyridine-2-carbonyl]amino]benzoate

C21H18ClN3O3 — CID 109219178

IUPACmethyl 4-chloro-3-[[4-(3-methylanilino)pyridine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2cc(Nc3cccc(C)c3)ccn2)c1
InChIInChI=1S/C21H18ClN3O3/c1-13-4-3-5-15(10-13)24-16-8-9-23-19(12-16)20(26)25-18-11-14(21(27)28-2)6-7-17(18)22/h3-12H,1-2H3,(H,23,24)(H,25,26)
InChIKeyPMRJZFOAJCPZDS-UHFFFAOYSA-N
MW395.85 g/mol
LogP4.83
Rot. Bonds5

About methyl 4-chloro-3-[[4-(3-methylanilino)pyridine-2-carbonyl]amino]benzoate

methyl 4-chloro-3-[[4-(3-methylanilino)pyridine-2-carbonyl]amino]benzoate (PubChem CID 109219178) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is methyl 4-chloro-3-[[4-(3-methylanilino)pyridine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[4-(3-methylanilino)pyridine-2-carbonyl]amino]benzoate
PubChem CID109219178
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Namemethyl 4-chloro-3-[[4-(3-methylanilino)pyridine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2cc(Nc3cccc(C)c3)ccn2)c1
InChIInChI=1S/C21H18ClN3O3/c1-13-4-3-5-15(10-13)24-16-8-9-23-19(12-16)20(26)25-18-11-14(21(27)28-2)6-7-17(18)22/h3-12H,1-2H3,(H,23,24)(H,25,26)
InChIKeyPMRJZFOAJCPZDS-UHFFFAOYSA-N
XLogP4.83
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-chloro-3-[[5-(3-methylanilino)pyrazine-2-carbonyl]amino]benzoate
CID 109289976
methyl 3-[[2-[(3-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109221110
methyl 4-chloro-3-[[2-[(3-fluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109222323
methyl 3-[[4-(3,5-dimethylanilino)pyridine-2-carbonyl]amino]benzoate
CID 109219979
methyl 3-[[2-[(5-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109221158
methyl 4-chloro-3-[[4-(2-methylpropylamino)pyridine-2-carbonyl]amino]benzoate
CID 109203186
N-(2-methoxy-5-methylphenyl)-4-(3-methylanilino)pyridine-2-carboxamide
CID 109219162
methyl 3-[[4-(benzylamino)pyridine-2-carbonyl]amino]-4-chlorobenzoate
CID 109209878
methyl 4-chloro-3-[[4-(prop-2-enylamino)pyridine-2-carbonyl]amino]benzoate
CID 109202416
methyl 3-[[4-(2,4-dimethylanilino)pyridine-2-carbonyl]amino]benzoate
CID 109219781
methyl 3-[[4-(3-chloroanilino)pyridine-2-carbonyl]amino]benzoate
CID 109220998
methyl 4-chloro-3-[[6-[(3-methylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109126986

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[4-(3-methylanilino)pyridine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[4-(3-methylanilino)pyridine-2-carbonyl]amino]benzoate (CID 109219178) is methyl 4-chloro-3-[[4-(3-methylanilino)pyridine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[4-(3-methylanilino)pyridine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[4-(3-methylanilino)pyridine-2-carbonyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)c2cc(Nc3cccc(C)c3)ccn2)c1.
What is the InChIKey of methyl 4-chloro-3-[[4-(3-methylanilino)pyridine-2-carbonyl]amino]benzoate?
The InChIKey is PMRJZFOAJCPZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-13-4-3-5-15(10-13)24-16-8-9-23-19(12-16)20(26)25-18-11-14(21(27)28-2)6-7-17(18)22/h3-12H,1-2H3,(H,23,24)(H,25,26).
What are the key properties of methyl 4-chloro-3-[[4-(3-methylanilino)pyridine-2-carbonyl]amino]benzoate?
methyl 4-chloro-3-[[4-(3-methylanilino)pyridine-2-carbonyl]amino]benzoate has a molecular weight of 395.85 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[4-(3-methylanilino)pyridine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 109219178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).