[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 (2S)-2-(chloroamino)propanoate

C21H18Cl3N7O6 — CID 89201393

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 (2S)-2-(chloroamino)propanoate
SMILESCC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)nn(COC(=O)[C@H](C)NCl)c1=O
InChIInChI=1S/C21H18Cl3N7O6/c1-9(2)12-6-16(29-30(19(12)33)8-36-20(34)10(3)27-24)37-17-13(22)4-11(5-14(17)23)31-21(35)26-18(32)15(7-25)28-31/h4-6,9-10,27H,8H2,1-3H3,(H,26,32,35)/t10-/m0/s1
InChIKeyVQEIVIYBRYVUSE-JTQLQIEISA-N
MW570.78 g/mol
LogP2.20
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 (2S)-2-(chloroamino)propanoate

[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 (2S)-2-(chloroamino)propanoate (PubChem CID 89201393) has the molecular formula C21H18Cl3N7O6 and a molecular weight of 570.78 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 (2S)-2-(chloroamino)propanoate.

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 (2S)-2-(chloroamino)propanoate
PubChem CID89201393
Molecular FormulaC21H18Cl3N7O6
Molecular Weight570.78 g/mol
Exact Mass569.04
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 (2S)-2-(chloroamino)propanoate
SMILESCC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)nn(COC(=O)[C@H](C)NCl)c1=O
InChIInChI=1S/C21H18Cl3N7O6/c1-9(2)12-6-16(29-30(19(12)33)8-36-20(34)10(3)27-24)37-17-13(22)4-11(5-14(17)23)31-21(35)26-18(32)15(7-25)28-31/h4-6,9-10,27H,8H2,1-3H3,(H,26,32,35)/t10-/m0/s1
InChIKeyVQEIVIYBRYVUSE-JTQLQIEISA-N
XLogP2.20
TPSA173.99 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.78
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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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 (2S)-2-(chloroamino)propanoate?
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 (2S)-2-(chloroamino)propanoate (CID 89201393) 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 (2S)-2-(chloroamino)propanoate.
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 (2S)-2-(chloroamino)propanoate?
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 (2S)-2-(chloroamino)propanoate is CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)nn(COC(=O)[C@H](C)NCl)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 (2S)-2-(chloroamino)propanoate?
The InChIKey is VQEIVIYBRYVUSE-JTQLQIEISA-N. The full InChI is InChI=1S/C21H18Cl3N7O6/c1-9(2)12-6-16(29-30(19(12)33)8-36-20(34)10(3)27-24)37-17-13(22)4-11(5-14(17)23)31-21(35)26-18(32)15(7-25)28-31/h4-6,9-10,27H,8H2,1-3H3,(H,26,32,35)/t10-/m0/s1.
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 (2S)-2-(chloroamino)propanoate?
[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 (2S)-2-(chloroamino)propanoate has a molecular weight of 570.78 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 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 (2S)-2-(chloroamino)propanoate is sourced from PubChem (CID 89201393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).