methyl 4-chloro-3-[[6-(2-methylanilino)pyridazine-3-carbonyl]amino]benzoate

C20H17ClN4O3 — CID 109126784

IUPACmethyl 4-chloro-3-[[6-(2-methylanilino)pyridazine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2ccc(Nc3ccccc3C)nn2)c1
InChIInChI=1S/C20H17ClN4O3/c1-12-5-3-4-6-15(12)22-18-10-9-16(24-25-18)19(26)23-17-11-13(20(27)28-2)7-8-14(17)21/h3-11H,1-2H3,(H,22,25)(H,23,26)
InChIKeyZVURSXYQVDTTEE-UHFFFAOYSA-N
MW396.83 g/mol
LogP4.22
Rot. Bonds5

About methyl 4-chloro-3-[[6-(2-methylanilino)pyridazine-3-carbonyl]amino]benzoate

methyl 4-chloro-3-[[6-(2-methylanilino)pyridazine-3-carbonyl]amino]benzoate (PubChem CID 109126784) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is methyl 4-chloro-3-[[6-(2-methylanilino)pyridazine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[6-(2-methylanilino)pyridazine-3-carbonyl]amino]benzoate
PubChem CID109126784
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Namemethyl 4-chloro-3-[[6-(2-methylanilino)pyridazine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2ccc(Nc3ccccc3C)nn2)c1
InChIInChI=1S/C20H17ClN4O3/c1-12-5-3-4-6-15(12)22-18-10-9-16(24-25-18)19(26)23-17-11-13(20(27)28-2)7-8-14(17)21/h3-11H,1-2H3,(H,22,25)(H,23,26)
InChIKeyZVURSXYQVDTTEE-UHFFFAOYSA-N
XLogP4.22
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-chloro-3-[[6-[(3-methylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109126986
methyl 4-[[6-[(2-chlorophenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109128634
methyl 3-[[6-(butan-2-ylcarbamoyl)pyridazin-3-yl]amino]-4-chlorobenzoate
CID 109111681
methyl 4-chloro-3-[[6-(cyclopentylcarbamoyl)pyridazin-3-yl]amino]benzoate
CID 109112404
methyl 4-chloro-3-[[6-[(3-methylbenzoyl)amino]pyridazin-3-yl]amino]benzoate
CID 113049534
methyl 4-chloro-3-[[5-[(2-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109265338
N-(4-acetylphenyl)-6-(2-methylanilino)pyridazine-3-carboxamide
CID 109126778
methyl 3-[[6-(5-chloro-2-methylanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109128865
methyl 2-[[6-(3-chloro-4-methylanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109128960
methyl 3-[[6-(2,5-dimethylanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109127592
methyl 4-chloro-3-[[6-(pyrrolidine-1-carbonyl)pyridazin-3-yl]amino]benzoate
CID 109112030
ethyl 4-[[6-(2-chloroanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109128602

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[6-(2-methylanilino)pyridazine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[6-(2-methylanilino)pyridazine-3-carbonyl]amino]benzoate (CID 109126784) is methyl 4-chloro-3-[[6-(2-methylanilino)pyridazine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[6-(2-methylanilino)pyridazine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[6-(2-methylanilino)pyridazine-3-carbonyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(Nc3ccccc3C)nn2)c1.
What is the InChIKey of methyl 4-chloro-3-[[6-(2-methylanilino)pyridazine-3-carbonyl]amino]benzoate?
The InChIKey is ZVURSXYQVDTTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-12-5-3-4-6-15(12)22-18-10-9-16(24-25-18)19(26)23-17-11-13(20(27)28-2)7-8-14(17)21/h3-11H,1-2H3,(H,22,25)(H,23,26).
What are the key properties of methyl 4-chloro-3-[[6-(2-methylanilino)pyridazine-3-carbonyl]amino]benzoate?
methyl 4-chloro-3-[[6-(2-methylanilino)pyridazine-3-carbonyl]amino]benzoate has a molecular weight of 396.83 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[6-(2-methylanilino)pyridazine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 109126784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).