2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide

C22H32N6O5 — CID 20772554

About 2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide

2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide (PubChem CID 20772554) has the molecular formula C22H32N6O5 and a molecular weight of 460.54 g/mol. Its IUPAC name is 2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: 2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide
• PubChem CID: 20772554
• Molecular Formula: C22H32N6O5
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.24
• IUPAC Name: 2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide
• SMILES: CC(C)NC(=O)C(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)n(C)[nH]c1=O)C(C)C
• InChI: InChI=1S/C22H32N6O5/c1-11(2)15(19(30)23-12(3)4)25-16-17(22(33)28(7)26-20(16)31)24-14-10-8-9-13(18(14)29)21(32)27(5)6/h8-12,15,24-25,29H,1-7H3,(H,23,30)(H,26,31)
• InChIKey: QICJGCZUWHNMCL-UHFFFAOYSA-N
• XLogP: 1.19
• TPSA: 148.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide?

The IUPAC name of 2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide (CID 20772554) is 2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide.

What is the SMILES notation for 2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide?

The canonical SMILES for 2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide is CC(C)NC(=O)C(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)n(C)[nH]c1=O)C(C)C.

What is the InChIKey of 2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide?

The InChIKey is QICJGCZUWHNMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O5/c1-11(2)15(19(30)23-12(3)4)25-16-17(22(33)28(7)26-20(16)31)24-14-10-8-9-13(18(14)29)21(32)27(5)6/h8-12,15,24-25,29H,1-7H3,(H,23,30)(H,26,31).

What are the key properties of 2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide?

2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide has a molecular weight of 460.54 g/mol, XLogP of 1.19, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide is sourced from PubChem (CID 20772554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).