ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate

C19H20BrClN4O4 — CID 118139986

IUPACethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1cnc2c(N(CCO)Cc3ccc(OC)cc3)c(Br)c(Cl)nn12
InChIInChI=1S/C19H20BrClN4O4/c1-3-29-19(27)14-10-22-18-16(15(20)17(21)23-25(14)18)24(8-9-26)11-12-4-6-13(28-2)7-5-12/h4-7,10,26H,3,8-9,11H2,1-2H3
InChIKeyIQHLZSILBHONNM-UHFFFAOYSA-N
MW483.75 g/mol
LogP3.33
Rot. Bonds8

About ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate

ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate (PubChem CID 118139986) has the molecular formula C19H20BrClN4O4 and a molecular weight of 483.75 g/mol. Its IUPAC name is ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate
PubChem CID118139986
Molecular FormulaC19H20BrClN4O4
Molecular Weight483.75 g/mol
Exact Mass482.04
IUPAC Nameethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1cnc2c(N(CCO)Cc3ccc(OC)cc3)c(Br)c(Cl)nn12
InChIInChI=1S/C19H20BrClN4O4/c1-3-29-19(27)14-10-22-18-16(15(20)17(21)23-25(14)18)24(8-9-26)11-12-4-6-13(28-2)7-5-12/h4-7,10,26H,3,8-9,11H2,1-2H3
InChIKeyIQHLZSILBHONNM-UHFFFAOYSA-N
XLogP3.33
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.75
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate?
The IUPAC name of ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate (CID 118139986) is ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate is CCOC(=O)c1cnc2c(N(CCO)Cc3ccc(OC)cc3)c(Br)c(Cl)nn12.
What is the InChIKey of ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate?
The InChIKey is IQHLZSILBHONNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrClN4O4/c1-3-29-19(27)14-10-22-18-16(15(20)17(21)23-25(14)18)24(8-9-26)11-12-4-6-13(28-2)7-5-12/h4-7,10,26H,3,8-9,11H2,1-2H3.
What are the key properties of ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate?
ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 483.75 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 118139986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).