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

C20H20N6O3 — CID 118462889

IUPACmethyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate
SMILESCNC(=O)c1nnc(Nc2ccccn2)cc1Nc1cccc(C(=O)OC)c1C
InChIInChI=1S/C20H20N6O3/c1-12-13(20(28)29-3)7-6-8-14(12)23-15-11-17(24-16-9-4-5-10-22-16)25-26-18(15)19(27)21-2/h4-11H,1-3H3,(H,21,27)(H2,22,23,24,25)
InChIKeyJWIGCWSPHHUNHD-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.81
Rot. Bonds6

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

methyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate (PubChem CID 118462889) has the molecular formula C20H20N6O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is methyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate
PubChem CID118462889
Molecular FormulaC20H20N6O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC Namemethyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate
SMILESCNC(=O)c1nnc(Nc2ccccn2)cc1Nc1cccc(C(=O)OC)c1C
InChIInChI=1S/C20H20N6O3/c1-12-13(20(28)29-3)7-6-8-14(12)23-15-11-17(24-16-9-4-5-10-22-16)25-26-18(15)19(27)21-2/h4-11H,1-3H3,(H,21,27)(H2,22,23,24,25)
InChIKeyJWIGCWSPHHUNHD-UHFFFAOYSA-N
XLogP2.81
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate (CID 118462889) is methyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate is CNC(=O)c1nnc(Nc2ccccn2)cc1Nc1cccc(C(=O)OC)c1C.
What is the InChIKey of methyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate?
The InChIKey is JWIGCWSPHHUNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3/c1-12-13(20(28)29-3)7-6-8-14(12)23-15-11-17(24-16-9-4-5-10-22-16)25-26-18(15)19(27)21-2/h4-11H,1-3H3,(H,21,27)(H2,22,23,24,25).
What are the key properties of methyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate?
methyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate has a molecular weight of 392.42 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate is sourced from PubChem (CID 118462889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).