ethyl 6-[4-(4-acetylpiperazin-1-yl)phenoxy]imidazo[1,2-b]pyridazine-2-carboxylate

C21H23N5O4 — CID 2815686

IUPACethyl 6-[4-(4-acetylpiperazin-1-yl)phenoxy]imidazo[1,2-b]pyridazine-2-carboxylate
SMILESCCOC(=O)c1cn2nc(Oc3ccc(N4CCN(C(C)=O)CC4)cc3)ccc2n1
InChIInChI=1S/C21H23N5O4/c1-3-29-21(28)18-14-26-19(22-18)8-9-20(23-26)30-17-6-4-16(5-7-17)25-12-10-24(11-13-25)15(2)27/h4-9,14H,3,10-13H2,1-2H3
InChIKeyHJIVLZAURHOFCH-UHFFFAOYSA-N
MW409.45 g/mol
LogP2.37
Rot. Bonds5

About ethyl 6-[4-(4-acetylpiperazin-1-yl)phenoxy]imidazo[1,2-b]pyridazine-2-carboxylate

ethyl 6-[4-(4-acetylpiperazin-1-yl)phenoxy]imidazo[1,2-b]pyridazine-2-carboxylate (PubChem CID 2815686) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is ethyl 6-[4-(4-acetylpiperazin-1-yl)phenoxy]imidazo[1,2-b]pyridazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(4-acetylpiperazin-1-yl)phenoxy]imidazo[1,2-b]pyridazine-2-carboxylate
PubChem CID2815686
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Nameethyl 6-[4-(4-acetylpiperazin-1-yl)phenoxy]imidazo[1,2-b]pyridazine-2-carboxylate
SMILESCCOC(=O)c1cn2nc(Oc3ccc(N4CCN(C(C)=O)CC4)cc3)ccc2n1
InChIInChI=1S/C21H23N5O4/c1-3-29-21(28)18-14-26-19(22-18)8-9-20(23-26)30-17-6-4-16(5-7-17)25-12-10-24(11-13-25)15(2)27/h4-9,14H,3,10-13H2,1-2H3
InChIKeyHJIVLZAURHOFCH-UHFFFAOYSA-N
XLogP2.37
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(4-acetylpiperazin-1-yl)phenoxy]imidazo[1,2-b]pyridazine-2-carboxylate?
The IUPAC name of ethyl 6-[4-(4-acetylpiperazin-1-yl)phenoxy]imidazo[1,2-b]pyridazine-2-carboxylate (CID 2815686) is ethyl 6-[4-(4-acetylpiperazin-1-yl)phenoxy]imidazo[1,2-b]pyridazine-2-carboxylate.
What is the SMILES notation for ethyl 6-[4-(4-acetylpiperazin-1-yl)phenoxy]imidazo[1,2-b]pyridazine-2-carboxylate?
The canonical SMILES for ethyl 6-[4-(4-acetylpiperazin-1-yl)phenoxy]imidazo[1,2-b]pyridazine-2-carboxylate is CCOC(=O)c1cn2nc(Oc3ccc(N4CCN(C(C)=O)CC4)cc3)ccc2n1.
What is the InChIKey of ethyl 6-[4-(4-acetylpiperazin-1-yl)phenoxy]imidazo[1,2-b]pyridazine-2-carboxylate?
The InChIKey is HJIVLZAURHOFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-3-29-21(28)18-14-26-19(22-18)8-9-20(23-26)30-17-6-4-16(5-7-17)25-12-10-24(11-13-25)15(2)27/h4-9,14H,3,10-13H2,1-2H3.
What are the key properties of ethyl 6-[4-(4-acetylpiperazin-1-yl)phenoxy]imidazo[1,2-b]pyridazine-2-carboxylate?
ethyl 6-[4-(4-acetylpiperazin-1-yl)phenoxy]imidazo[1,2-b]pyridazine-2-carboxylate has a molecular weight of 409.45 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(4-acetylpiperazin-1-yl)phenoxy]imidazo[1,2-b]pyridazine-2-carboxylate is sourced from PubChem (CID 2815686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).