methyl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate

C21H20N4O3 — CID 109127560

IUPACmethyl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccc(C(=O)Nc3ccc(C)cc3C)nn2)c1
InChIInChI=1S/C21H20N4O3/c1-13-7-8-17(14(2)11-13)23-20(26)18-9-10-19(25-24-18)22-16-6-4-5-15(12-16)21(27)28-3/h4-12H,1-3H3,(H,22,25)(H,23,26)
InChIKeyAGNDUODGXMDTDB-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.88
Rot. Bonds5

About methyl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate

methyl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate (PubChem CID 109127560) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is methyl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
PubChem CID109127560
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Namemethyl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccc(C(=O)Nc3ccc(C)cc3C)nn2)c1
InChIInChI=1S/C21H20N4O3/c1-13-7-8-17(14(2)11-13)23-20(26)18-9-10-19(25-24-18)22-16-6-4-5-15(12-16)21(27)28-3/h4-12H,1-3H3,(H,22,25)(H,23,26)
InChIKeyAGNDUODGXMDTDB-UHFFFAOYSA-N
XLogP3.88
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[6-(2,5-dimethylanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109127592
methyl 3-[[6-(phenylcarbamoyl)pyridazin-3-yl]amino]benzoate
CID 109126698
methyl 3-[[6-(3-acetylanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109129789
methyl 3-[[6-[(4-chlorophenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109128785
6-(3-acetylanilino)-N-(2-methoxy-5-methylphenyl)pyridazine-3-carboxamide
CID 109129575
ethyl 4-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109127567
methyl 3-[[4-(2,4-dimethylanilino)pyridine-2-carbonyl]amino]benzoate
CID 109219781
methyl 3-[[6-(4-chloroanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109128748
methyl 3-[[6-(5-chloro-2-methylanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109128865
methyl 3-[[6-(2,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865178
methyl 3-[[6-[(3,4-difluorophenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109129957
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 3-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate?
The IUPAC name of methyl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate (CID 109127560) is methyl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate is COC(=O)c1cccc(Nc2ccc(C(=O)Nc3ccc(C)cc3C)nn2)c1.
What is the InChIKey of methyl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate?
The InChIKey is AGNDUODGXMDTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-13-7-8-17(14(2)11-13)23-20(26)18-9-10-19(25-24-18)22-16-6-4-5-15(12-16)21(27)28-3/h4-12H,1-3H3,(H,22,25)(H,23,26).
What are the key properties of methyl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate?
methyl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate has a molecular weight of 376.42 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate is sourced from PubChem (CID 109127560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).