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

C20H26N6O4 — CID 20772956

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

5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-(3-methylbutan-2-ylamino)-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide (PubChem CID 20772956) has the molecular formula C20H26N6O4 and a molecular weight of 414.47 g/mol. Its IUPAC name is 5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-(3-methylbutan-2-ylamino)-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: 5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-(3-methylbutan-2-ylamino)-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide
• PubChem CID: 20772956
• Molecular Formula: C20H26N6O4
• Molecular Weight: 414.47 g/mol
• Exact Mass: 414.20
• IUPAC Name: 5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-(3-methylbutan-2-ylamino)-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide
• SMILES: CC(C)C(C)Nc1c(Nc2cc(C#N)cc(C(=O)N(C)C)c2O)c(=O)n(C)[nH]c1=O
• InChI: InChI=1S/C20H26N6O4/c1-10(2)11(3)22-15-16(20(30)26(6)24-18(15)28)23-14-8-12(9-21)7-13(17(14)27)19(29)25(4)5/h7-8,10-11,22-23,27H,1-6H3,(H,24,28)
• InChIKey: BOGSPXNMZPFLOF-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 143.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.47
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	4
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 5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-(3-methylbutan-2-ylamino)-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide?

The IUPAC name of 5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-(3-methylbutan-2-ylamino)-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide (CID 20772956) is 5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-(3-methylbutan-2-ylamino)-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide.

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

The canonical SMILES for 5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-(3-methylbutan-2-ylamino)-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide is CC(C)C(C)Nc1c(Nc2cc(C#N)cc(C(=O)N(C)C)c2O)c(=O)n(C)[nH]c1=O.

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

The InChIKey is BOGSPXNMZPFLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O4/c1-10(2)11(3)22-15-16(20(30)26(6)24-18(15)28)23-14-8-12(9-21)7-13(17(14)27)19(29)25(4)5/h7-8,10-11,22-23,27H,1-6H3,(H,24,28).

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

5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-(3-methylbutan-2-ylamino)-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide has a molecular weight of 414.47 g/mol, XLogP of 1.55, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-(3-methylbutan-2-ylamino)-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide is sourced from PubChem (CID 20772956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).