methyl 4-[[6-[(2-propan-2-ylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate

C22H22N4O3 — CID 109128195

IUPACmethyl 4-[[6-[(2-propan-2-ylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccc(C(=O)Nc3ccccc3C(C)C)nn2)cc1
InChIInChI=1S/C22H22N4O3/c1-14(2)17-6-4-5-7-18(17)24-21(27)19-12-13-20(26-25-19)23-16-10-8-15(9-11-16)22(28)29-3/h4-14H,1-3H3,(H,23,26)(H,24,27)
InChIKeyACHNXXLCJRNNNT-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.38
Rot. Bonds6

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

methyl 4-[[6-[(2-propan-2-ylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate (PubChem CID 109128195) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 4-[[6-[(2-propan-2-ylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-[(2-propan-2-ylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
PubChem CID109128195
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Namemethyl 4-[[6-[(2-propan-2-ylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccc(C(=O)Nc3ccccc3C(C)C)nn2)cc1
InChIInChI=1S/C22H22N4O3/c1-14(2)17-6-4-5-7-18(17)24-21(27)19-12-13-20(26-25-19)23-16-10-8-15(9-11-16)22(28)29-3/h4-14H,1-3H3,(H,23,26)(H,24,27)
InChIKeyACHNXXLCJRNNNT-UHFFFAOYSA-N
XLogP4.38
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[6-[(2-propan-2-ylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate with MolForge

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Related Compounds

6-(4-acetamidoanilino)-N-(2-propan-2-ylphenyl)pyridazine-3-carboxamide
CID 109128192
methyl 4-[[6-[(2-chlorophenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109128634
methyl 4-[[4-[(2-propan-2-ylphenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109177046
6-(2-fluoroanilino)-N-(2-propan-2-ylphenyl)pyridazine-3-carboxamide
CID 109128181
6-hydrazinyl-N-(2-propan-2-ylphenyl)pyridazine-3-carboxamide
CID 62236502
methyl 4-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865516
methyl 4-[[6-(2-propan-2-ylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109163018
methyl 4-[[6-[(2-ethyl-6-methylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109128150
methyl 4-[[2-(2-propan-2-ylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109316030
N-(2-ethoxyphenyl)-6-(4-ethylanilino)pyridazine-3-carboxamide
CID 109127965
5-(4-methoxyanilino)-N-(2-propan-2-ylphenyl)pyrazine-2-carboxamide
CID 109291932
methyl 3-[[6-(phenylcarbamoyl)pyridazin-3-yl]amino]benzoate
CID 109126698

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[(2-propan-2-ylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-[(2-propan-2-ylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate (CID 109128195) is methyl 4-[[6-[(2-propan-2-ylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-[(2-propan-2-ylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-[(2-propan-2-ylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate is COC(=O)c1ccc(Nc2ccc(C(=O)Nc3ccccc3C(C)C)nn2)cc1.
What is the InChIKey of methyl 4-[[6-[(2-propan-2-ylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate?
The InChIKey is ACHNXXLCJRNNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-14(2)17-6-4-5-7-18(17)24-21(27)19-12-13-20(26-25-19)23-16-10-8-15(9-11-16)22(28)29-3/h4-14H,1-3H3,(H,23,26)(H,24,27).
What are the key properties of methyl 4-[[6-[(2-propan-2-ylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate?
methyl 4-[[6-[(2-propan-2-ylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate has a molecular weight of 390.44 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[(2-propan-2-ylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate is sourced from PubChem (CID 109128195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).