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

C19H21ClN4O4 — CID 118139933

IUPACethyl 6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1cnc2c(N(CCO)Cc3ccc(OC)cc3)cc(Cl)nn12
InChIInChI=1S/C19H21ClN4O4/c1-3-28-19(26)16-11-21-18-15(10-17(20)22-24(16)18)23(8-9-25)12-13-4-6-14(27-2)7-5-13/h4-7,10-11,25H,3,8-9,12H2,1-2H3
InChIKeyMCPAHTWASQCXFD-UHFFFAOYSA-N
MW404.85 g/mol
LogP2.57
Rot. Bonds8

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

ethyl 6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate (PubChem CID 118139933) has the molecular formula C19H21ClN4O4 and a molecular weight of 404.85 g/mol. Its IUPAC name is ethyl 6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate
PubChem CID118139933
Molecular FormulaC19H21ClN4O4
Molecular Weight404.85 g/mol
Exact Mass404.13
IUPAC Nameethyl 6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1cnc2c(N(CCO)Cc3ccc(OC)cc3)cc(Cl)nn12
InChIInChI=1S/C19H21ClN4O4/c1-3-28-19(26)16-11-21-18-15(10-17(20)22-24(16)18)23(8-9-25)12-13-4-6-14(27-2)7-5-13/h4-7,10-11,25H,3,8-9,12H2,1-2H3
InChIKeyMCPAHTWASQCXFD-UHFFFAOYSA-N
XLogP2.57
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate (CID 118139933) is ethyl 6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 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)cc(Cl)nn12.
What is the InChIKey of ethyl 6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate?
The InChIKey is MCPAHTWASQCXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O4/c1-3-28-19(26)16-11-21-18-15(10-17(20)22-24(16)18)23(8-9-25)12-13-4-6-14(27-2)7-5-13/h4-7,10-11,25H,3,8-9,12H2,1-2H3.
What are the key properties of ethyl 6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate?
ethyl 6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 404.85 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 118139933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).