methyl 3-[[6-(3-acetylanilino)pyridazine-3-carbonyl]amino]benzoate

C21H18N4O4 — CID 109129789

IUPACmethyl 3-[[6-(3-acetylanilino)pyridazine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(Nc3cccc(C(C)=O)c3)nn2)c1
InChIInChI=1S/C21H18N4O4/c1-13(26)14-5-3-7-16(11-14)22-19-10-9-18(24-25-19)20(27)23-17-8-4-6-15(12-17)21(28)29-2/h3-12H,1-2H3,(H,22,25)(H,23,27)
InChIKeyYSOSFQLJJYPEBL-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.46
Rot. Bonds6

About methyl 3-[[6-(3-acetylanilino)pyridazine-3-carbonyl]amino]benzoate

methyl 3-[[6-(3-acetylanilino)pyridazine-3-carbonyl]amino]benzoate (PubChem CID 109129789) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is methyl 3-[[6-(3-acetylanilino)pyridazine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(3-acetylanilino)pyridazine-3-carbonyl]amino]benzoate
PubChem CID109129789
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Namemethyl 3-[[6-(3-acetylanilino)pyridazine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(Nc3cccc(C(C)=O)c3)nn2)c1
InChIInChI=1S/C21H18N4O4/c1-13(26)14-5-3-7-16(11-14)22-19-10-9-18(24-25-19)20(27)23-17-8-4-6-15(12-17)21(28)29-2/h3-12H,1-2H3,(H,22,25)(H,23,27)
InChIKeyYSOSFQLJJYPEBL-UHFFFAOYSA-N
XLogP3.46
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[[6-(phenylcarbamoyl)pyridazin-3-yl]amino]benzoate
CID 109126698
methyl 3-[[6-[(4-chlorophenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109128785
methyl 3-[[6-(4-chloroanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109128748
6-(3-acetylanilino)-N-(4-acetylphenyl)pyridazine-3-carboxamide
CID 109129785
N-(4-acetamidophenyl)-6-(3-acetylanilino)pyridazine-3-carboxamide
CID 109129787
methyl 3-[[6-[(3,4-difluorophenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109129957
methyl 3-[[6-(2,5-dimethylanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109127592
methyl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109127560
6-(3-acetamidoanilino)-N-(4-acetylphenyl)pyridazine-3-carboxamide
CID 109129848
methyl 3-[[6-(5-chloro-2-methylanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109128865
6-(3-acetylanilino)-N-(2-methoxy-5-methylphenyl)pyridazine-3-carboxamide
CID 109129575
methyl 3-[[6-(2-methylpropylcarbamoyl)pyridazin-3-yl]amino]benzoate
CID 109111297

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(3-acetylanilino)pyridazine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[6-(3-acetylanilino)pyridazine-3-carbonyl]amino]benzoate (CID 109129789) is methyl 3-[[6-(3-acetylanilino)pyridazine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-(3-acetylanilino)pyridazine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-(3-acetylanilino)pyridazine-3-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2ccc(Nc3cccc(C(C)=O)c3)nn2)c1.
What is the InChIKey of methyl 3-[[6-(3-acetylanilino)pyridazine-3-carbonyl]amino]benzoate?
The InChIKey is YSOSFQLJJYPEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-13(26)14-5-3-7-16(11-14)22-19-10-9-18(24-25-19)20(27)23-17-8-4-6-15(12-17)21(28)29-2/h3-12H,1-2H3,(H,22,25)(H,23,27).
What are the key properties of methyl 3-[[6-(3-acetylanilino)pyridazine-3-carbonyl]amino]benzoate?
methyl 3-[[6-(3-acetylanilino)pyridazine-3-carbonyl]amino]benzoate has a molecular weight of 390.40 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(3-acetylanilino)pyridazine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 109129789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).