ethyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate

C21H22N6O3 — CID 118462852

IUPACethyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2cc(Nc3ccccn3)nnc2C(=O)NC)c1C
InChIInChI=1S/C21H22N6O3/c1-4-30-21(29)14-8-7-9-15(13(14)2)24-16-12-18(25-17-10-5-6-11-23-17)26-27-19(16)20(28)22-3/h5-12H,4H2,1-3H3,(H,22,28)(H2,23,24,25,26)
InChIKeyIIHWRNDKEGTEHK-UHFFFAOYSA-N
MW406.45 g/mol
LogP3.20
Rot. Bonds7

About ethyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate

ethyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate (PubChem CID 118462852) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is ethyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate
PubChem CID118462852
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Nameethyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2cc(Nc3ccccn3)nnc2C(=O)NC)c1C
InChIInChI=1S/C21H22N6O3/c1-4-30-21(29)14-8-7-9-15(13(14)2)24-16-12-18(25-17-10-5-6-11-23-17)26-27-19(16)20(28)22-3/h5-12H,4H2,1-3H3,(H,22,28)(H2,23,24,25,26)
InChIKeyIIHWRNDKEGTEHK-UHFFFAOYSA-N
XLogP3.20
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate (CID 118462852) is ethyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate is CCOC(=O)c1cccc(Nc2cc(Nc3ccccn3)nnc2C(=O)NC)c1C.
What is the InChIKey of ethyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate?
The InChIKey is IIHWRNDKEGTEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-4-30-21(29)14-8-7-9-15(13(14)2)24-16-12-18(25-17-10-5-6-11-23-17)26-27-19(16)20(28)22-3/h5-12H,4H2,1-3H3,(H,22,28)(H2,23,24,25,26).
What are the key properties of ethyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate?
ethyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate has a molecular weight of 406.45 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate is sourced from PubChem (CID 118462852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).