5-acetyl-2-ethyl-4-(2-methylanilino)-6-pyridin-4-ylpyridazin-3-one;methyl 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-4-ylpyridazin-4-yl)amino]benzoate

C41H40N8O6 — CID 67108627

IUPAC5-acetyl-2-ethyl-4-(2-methylanilino)-6-pyridin-4-ylpyridazin-3-one;methyl 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-4-ylpyridazin-4-yl)amino]benzoate
SMILESCCn1nc(-c2ccncc2)c(C(C)=O)c(Nc2ccc(C(=O)OC)cc2)c1=O.CCn1nc(-c2ccncc2)c(C(C)=O)c(Nc2ccccc2C)c1=O
InChIInChI=1S/C21H20N4O4.C20H20N4O2/c1-4-25-20(27)19(23-16-7-5-15(6-8-16)21(28)29-3)17(13(2)26)18(24-25)14-9-11-22-12-10-14;1-4-24-20(26)19(22-16-8-6-5-7-13(16)2)17(14(3)25)18(23-24)15-9-11-21-12-10-15/h5-12,23H,4H2,1-3H3;5-12,22H,4H2,1-3H3
InChIKeyIENYHDIZIRUHAA-UHFFFAOYSA-N
MW740.82 g/mol
LogP6.64
Rot. Bonds11

About 5-acetyl-2-ethyl-4-(2-methylanilino)-6-pyridin-4-ylpyridazin-3-one;methyl 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-4-ylpyridazin-4-yl)amino]benzoate

5-acetyl-2-ethyl-4-(2-methylanilino)-6-pyridin-4-ylpyridazin-3-one;methyl 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-4-ylpyridazin-4-yl)amino]benzoate (PubChem CID 67108627) has the molecular formula C41H40N8O6 and a molecular weight of 740.82 g/mol. Its IUPAC name is 5-acetyl-2-ethyl-4-(2-methylanilino)-6-pyridin-4-ylpyridazin-3-one;methyl 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-4-ylpyridazin-4-yl)amino]benzoate.

Molecular Properties

Compound Name5-acetyl-2-ethyl-4-(2-methylanilino)-6-pyridin-4-ylpyridazin-3-one;methyl 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-4-ylpyridazin-4-yl)amino]benzoate
PubChem CID67108627
Molecular FormulaC41H40N8O6
Molecular Weight740.82 g/mol
Exact Mass740.31
IUPAC Name5-acetyl-2-ethyl-4-(2-methylanilino)-6-pyridin-4-ylpyridazin-3-one;methyl 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-4-ylpyridazin-4-yl)amino]benzoate
SMILESCCn1nc(-c2ccncc2)c(C(C)=O)c(Nc2ccc(C(=O)OC)cc2)c1=O.CCn1nc(-c2ccncc2)c(C(C)=O)c(Nc2ccccc2C)c1=O
InChIInChI=1S/C21H20N4O4.C20H20N4O2/c1-4-25-20(27)19(23-16-7-5-15(6-8-16)21(28)29-3)17(13(2)26)18(24-25)14-9-11-22-12-10-14;1-4-24-20(26)19(22-16-8-6-5-7-13(16)2)17(14(3)25)18(23-24)15-9-11-21-12-10-15/h5-12,23H,4H2,1-3H3;5-12,22H,4H2,1-3H3
InChIKeyIENYHDIZIRUHAA-UHFFFAOYSA-N
XLogP6.64
TPSA180.06 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.82
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-ethyl-4-(2-methylanilino)-6-pyridin-4-ylpyridazin-3-one;methyl 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-4-ylpyridazin-4-yl)amino]benzoate?
The IUPAC name of 5-acetyl-2-ethyl-4-(2-methylanilino)-6-pyridin-4-ylpyridazin-3-one;methyl 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-4-ylpyridazin-4-yl)amino]benzoate (CID 67108627) is 5-acetyl-2-ethyl-4-(2-methylanilino)-6-pyridin-4-ylpyridazin-3-one;methyl 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-4-ylpyridazin-4-yl)amino]benzoate.
What is the SMILES notation for 5-acetyl-2-ethyl-4-(2-methylanilino)-6-pyridin-4-ylpyridazin-3-one;methyl 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-4-ylpyridazin-4-yl)amino]benzoate?
The canonical SMILES for 5-acetyl-2-ethyl-4-(2-methylanilino)-6-pyridin-4-ylpyridazin-3-one;methyl 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-4-ylpyridazin-4-yl)amino]benzoate is CCn1nc(-c2ccncc2)c(C(C)=O)c(Nc2ccc(C(=O)OC)cc2)c1=O.CCn1nc(-c2ccncc2)c(C(C)=O)c(Nc2ccccc2C)c1=O.
What is the InChIKey of 5-acetyl-2-ethyl-4-(2-methylanilino)-6-pyridin-4-ylpyridazin-3-one;methyl 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-4-ylpyridazin-4-yl)amino]benzoate?
The InChIKey is IENYHDIZIRUHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4.C20H20N4O2/c1-4-25-20(27)19(23-16-7-5-15(6-8-16)21(28)29-3)17(13(2)26)18(24-25)14-9-11-22-12-10-14;1-4-24-20(26)19(22-16-8-6-5-7-13(16)2)17(14(3)25)18(23-24)15-9-11-21-12-10-15/h5-12,23H,4H2,1-3H3;5-12,22H,4H2,1-3H3.
What are the key properties of 5-acetyl-2-ethyl-4-(2-methylanilino)-6-pyridin-4-ylpyridazin-3-one;methyl 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-4-ylpyridazin-4-yl)amino]benzoate?
5-acetyl-2-ethyl-4-(2-methylanilino)-6-pyridin-4-ylpyridazin-3-one;methyl 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-4-ylpyridazin-4-yl)amino]benzoate has a molecular weight of 740.82 g/mol, XLogP of 6.64, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-ethyl-4-(2-methylanilino)-6-pyridin-4-ylpyridazin-3-one;methyl 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-4-ylpyridazin-4-yl)amino]benzoate is sourced from PubChem (CID 67108627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).