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

C19H18N6O3 — CID 118462849

IUPAC2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid
SMILESCNC(=O)c1nnc(Nc2ccccn2)cc1Nc1cccc(C(=O)O)c1C
InChIInChI=1S/C19H18N6O3/c1-11-12(19(27)28)6-5-7-13(11)22-14-10-16(23-15-8-3-4-9-21-15)24-25-17(14)18(26)20-2/h3-10H,1-2H3,(H,20,26)(H,27,28)(H2,21,22,23,24)
InChIKeyBSWLFBUGJWRLNV-UHFFFAOYSA-N
MW378.39 g/mol
LogP2.73
Rot. Bonds6

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

2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid (PubChem CID 118462849) has the molecular formula C19H18N6O3 and a molecular weight of 378.39 g/mol. Its IUPAC name is 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid
PubChem CID118462849
Molecular FormulaC19H18N6O3
Molecular Weight378.39 g/mol
Exact Mass378.14
IUPAC Name2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid
SMILESCNC(=O)c1nnc(Nc2ccccn2)cc1Nc1cccc(C(=O)O)c1C
InChIInChI=1S/C19H18N6O3/c1-11-12(19(27)28)6-5-7-13(11)22-14-10-16(23-15-8-3-4-9-21-15)24-25-17(14)18(26)20-2/h3-10H,1-2H3,(H,20,26)(H,27,28)(H2,21,22,23,24)
InChIKeyBSWLFBUGJWRLNV-UHFFFAOYSA-N
XLogP2.73
TPSA129.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid 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 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid?
The IUPAC name of 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid (CID 118462849) is 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid is CNC(=O)c1nnc(Nc2ccccn2)cc1Nc1cccc(C(=O)O)c1C.
What is the InChIKey of 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid?
The InChIKey is BSWLFBUGJWRLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3/c1-11-12(19(27)28)6-5-7-13(11)22-14-10-16(23-15-8-3-4-9-21-15)24-25-17(14)18(26)20-2/h3-10H,1-2H3,(H,20,26)(H,27,28)(H2,21,22,23,24).
What are the key properties of 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid?
2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid has a molecular weight of 378.39 g/mol, XLogP of 2.73, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid is sourced from PubChem (CID 118462849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).