[3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl pyridine-4-carboxylate

C24H17Cl2N7O6 — CID 25230804

About [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl pyridine-4-carboxylate

[3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl pyridine-4-carboxylate (PubChem CID 25230804) has the molecular formula C24H17Cl2N7O6 and a molecular weight of 570.35 g/mol. Its IUPAC name is [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl pyridine-4-carboxylate.

Molecular Properties

• Compound Name: [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl pyridine-4-carboxylate
• PubChem CID: 25230804
• Molecular Formula: C24H17Cl2N7O6
• Molecular Weight: 570.35 g/mol
• Exact Mass: 569.06
• IUPAC Name: [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl pyridine-4-carboxylate
• SMILES: CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)nn(COC(=O)c2ccncc2)c1=O
• InChI: InChI=1S/C24H17Cl2N7O6/c1-12(2)15-9-19(31-32(22(15)35)11-38-23(36)13-3-5-28-6-4-13)39-20-16(25)7-14(8-17(20)26)33-24(37)29-21(34)18(10-27)30-33/h3-9,12H,11H2,1-2H3,(H,29,34,37)
• InChIKey: FDUZSUHPHNKBMA-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 174.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.35
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl pyridine-4-carboxylate?

The IUPAC name of [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl pyridine-4-carboxylate (CID 25230804) is [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl pyridine-4-carboxylate.

What is the SMILES notation for [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl pyridine-4-carboxylate?

The canonical SMILES for [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl pyridine-4-carboxylate is CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)nn(COC(=O)c2ccncc2)c1=O.

What is the InChIKey of [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl pyridine-4-carboxylate?

The InChIKey is FDUZSUHPHNKBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2N7O6/c1-12(2)15-9-19(31-32(22(15)35)11-38-23(36)13-3-5-28-6-4-13)39-20-16(25)7-14(8-17(20)26)33-24(37)29-21(34)18(10-27)30-33/h3-9,12H,11H2,1-2H3,(H,29,34,37).

What are the key properties of [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl pyridine-4-carboxylate?

[3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl pyridine-4-carboxylate has a molecular weight of 570.35 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl pyridine-4-carboxylate is sourced from PubChem (CID 25230804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).