[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 2-pyridin-3-ylacetate

C25H19Cl2N7O6 — CID 25230750

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 2-pyridin-3-ylacetate
SMILESCC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)nn(COC(=O)Cc2cccnc2)c1=O
InChIInChI=1S/C25H19Cl2N7O6/c1-13(2)16-9-20(32-33(24(16)37)12-39-21(35)6-14-4-3-5-29-11-14)40-22-17(26)7-15(8-18(22)27)34-25(38)30-23(36)19(10-28)31-34/h3-5,7-9,11,13H,6,12H2,1-2H3,(H,30,36,38)
InChIKeyGPSRHJUUOQNMKZ-UHFFFAOYSA-N
MW584.38 g/mol
LogP2.71
Rot. Bonds8

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 2-pyridin-3-ylacetate

[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 2-pyridin-3-ylacetate (PubChem CID 25230750) has the molecular formula C25H19Cl2N7O6 and a molecular weight of 584.38 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 2-pyridin-3-ylacetate.

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 2-pyridin-3-ylacetate
PubChem CID25230750
Molecular FormulaC25H19Cl2N7O6
Molecular Weight584.38 g/mol
Exact Mass583.08
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 2-pyridin-3-ylacetate
SMILESCC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)nn(COC(=O)Cc2cccnc2)c1=O
InChIInChI=1S/C25H19Cl2N7O6/c1-13(2)16-9-20(32-33(24(16)37)12-39-21(35)6-14-4-3-5-29-11-14)40-22-17(26)7-15(8-18(22)27)34-25(38)30-23(36)19(10-28)31-34/h3-5,7-9,11,13H,6,12H2,1-2H3,(H,30,36,38)
InChIKeyGPSRHJUUOQNMKZ-UHFFFAOYSA-N
XLogP2.71
TPSA174.85 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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 2-pyridin-3-ylacetate 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 2-pyridin-3-ylacetate?
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 2-pyridin-3-ylacetate (CID 25230750) 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 2-pyridin-3-ylacetate.
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 2-pyridin-3-ylacetate?
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 2-pyridin-3-ylacetate is CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)nn(COC(=O)Cc2cccnc2)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 2-pyridin-3-ylacetate?
The InChIKey is GPSRHJUUOQNMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N7O6/c1-13(2)16-9-20(32-33(24(16)37)12-39-21(35)6-14-4-3-5-29-11-14)40-22-17(26)7-15(8-18(22)27)34-25(38)30-23(36)19(10-28)31-34/h3-5,7-9,11,13H,6,12H2,1-2H3,(H,30,36,38).
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 2-pyridin-3-ylacetate?
[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 2-pyridin-3-ylacetate has a molecular weight of 584.38 g/mol, XLogP of 2.71, 8 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 2-pyridin-3-ylacetate is sourced from PubChem (CID 25230750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).