[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 pyrazine-2-carboxylate

C23H16Cl2N8O6 — CID 25230689

IUPAC[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 pyrazine-2-carboxylate
SMILESCC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)nn(COC(=O)c2cnccn2)c1=O
InChIInChI=1S/C23H16Cl2N8O6/c1-11(2)13-7-18(31-32(21(13)35)10-38-22(36)17-9-27-3-4-28-17)39-19-14(24)5-12(6-15(19)25)33-23(37)29-20(34)16(8-26)30-33/h3-7,9,11H,10H2,1-2H3,(H,29,34,37)
InChIKeyVIGYMQAGWQUANO-UHFFFAOYSA-N
MW571.34 g/mol
LogP2.18
Rot. Bonds7

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 pyrazine-2-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 pyrazine-2-carboxylate (PubChem CID 25230689) has the molecular formula C23H16Cl2N8O6 and a molecular weight of 571.34 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 pyrazine-2-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 pyrazine-2-carboxylate
PubChem CID25230689
Molecular FormulaC23H16Cl2N8O6
Molecular Weight571.34 g/mol
Exact Mass570.06
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 pyrazine-2-carboxylate
SMILESCC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)nn(COC(=O)c2cnccn2)c1=O
InChIInChI=1S/C23H16Cl2N8O6/c1-11(2)13-7-18(31-32(21(13)35)10-38-22(36)17-9-27-3-4-28-17)39-19-14(24)5-12(6-15(19)25)33-23(37)29-20(34)16(8-26)30-33/h3-7,9,11H,10H2,1-2H3,(H,29,34,37)
InChIKeyVIGYMQAGWQUANO-UHFFFAOYSA-N
XLogP2.18
TPSA187.74 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.34
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze [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 pyrazine-2-carboxylate with MolForge

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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 pyrazine-2-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 pyrazine-2-carboxylate (CID 25230689) 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 pyrazine-2-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 pyrazine-2-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 pyrazine-2-carboxylate is CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)nn(COC(=O)c2cnccn2)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 pyrazine-2-carboxylate?
The InChIKey is VIGYMQAGWQUANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N8O6/c1-11(2)13-7-18(31-32(21(13)35)10-38-22(36)17-9-27-3-4-28-17)39-19-14(24)5-12(6-15(19)25)33-23(37)29-20(34)16(8-26)30-33/h3-7,9,11H,10H2,1-2H3,(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 pyrazine-2-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 pyrazine-2-carboxylate has a molecular weight of 571.34 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 13 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 pyrazine-2-carboxylate is sourced from PubChem (CID 25230689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).