ethyl 6-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

C28H25ClN4O6 — CID 169392208

About ethyl 6-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169392208) has the molecular formula C28H25ClN4O6 and a molecular weight of 548.98 g/mol. Its IUPAC name is ethyl 6-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
• PubChem CID: 169392208
• Molecular Formula: C28H25ClN4O6
• Molecular Weight: 548.98 g/mol
• Exact Mass: 548.15
• IUPAC Name: ethyl 6-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
• SMILES: CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(Oc2cnn(-c3ccccc3)c(=O)c2Cl)c(OCC)c1
• InChI: InChI=1S/C28H25ClN4O6/c1-4-36-21-13-17(24-19(14-30)26(31)38-16(3)23(24)28(35)37-5-2)11-12-20(21)39-22-15-32-33(27(34)25(22)29)18-9-7-6-8-10-18/h6-13,15,24H,4-5,31H2,1-3H3
• InChIKey: CVIHHXUBXWOZBJ-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 138.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.98
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?

The IUPAC name of ethyl 6-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 169392208) is ethyl 6-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.

What is the SMILES notation for ethyl 6-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?

The canonical SMILES for ethyl 6-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(Oc2cnn(-c3ccccc3)c(=O)c2Cl)c(OCC)c1.

What is the InChIKey of ethyl 6-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?

The InChIKey is CVIHHXUBXWOZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O6/c1-4-36-21-13-17(24-19(14-30)26(31)38-16(3)23(24)28(35)37-5-2)11-12-20(21)39-22-15-32-33(27(34)25(22)29)18-9-7-6-8-10-18/h6-13,15,24H,4-5,31H2,1-3H3.

What are the key properties of ethyl 6-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?

ethyl 6-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 548.98 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169392208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).