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

C28H28Cl3N7O6 — CID 157130983

IUPACethyl 6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6,8-dichloroimidazo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1cnc2c(Cl)cc(Cl)nn12.CCOC(=O)c1cnc2c(N(CCO)Cc3ccc(OC)cc3)cc(Cl)nn12
InChIInChI=1S/C19H21ClN4O4.C9H7Cl2N3O2/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;1-2-16-9(15)6-4-12-8-5(10)3-7(11)13-14(6)8/h4-7,10-11,25H,3,8-9,12H2,1-2H3;3-4H,2H2,1H3
InChIKeyAJBMBQIKFWTXRA-UHFFFAOYSA-N
MW664.93 g/mol
LogP4.78
Rot. Bonds10

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

ethyl 6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6,8-dichloroimidazo[1,2-b]pyridazine-3-carboxylate (PubChem CID 157130983) has the molecular formula C28H28Cl3N7O6 and a molecular weight of 664.93 g/mol. Its IUPAC name is ethyl 6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6,8-dichloroimidazo[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;ethyl 6,8-dichloroimidazo[1,2-b]pyridazine-3-carboxylate
PubChem CID157130983
Molecular FormulaC28H28Cl3N7O6
Molecular Weight664.93 g/mol
Exact Mass663.12
IUPAC Nameethyl 6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6,8-dichloroimidazo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1cnc2c(Cl)cc(Cl)nn12.CCOC(=O)c1cnc2c(N(CCO)Cc3ccc(OC)cc3)cc(Cl)nn12
InChIInChI=1S/C19H21ClN4O4.C9H7Cl2N3O2/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;1-2-16-9(15)6-4-12-8-5(10)3-7(11)13-14(6)8/h4-7,10-11,25H,3,8-9,12H2,1-2H3;3-4H,2H2,1H3
InChIKeyAJBMBQIKFWTXRA-UHFFFAOYSA-N
XLogP4.78
TPSA145.68 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.93
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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

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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;ethyl 6,8-dichloroimidazo[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;ethyl 6,8-dichloroimidazo[1,2-b]pyridazine-3-carboxylate (CID 157130983) is ethyl 6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6,8-dichloroimidazo[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;ethyl 6,8-dichloroimidazo[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;ethyl 6,8-dichloroimidazo[1,2-b]pyridazine-3-carboxylate is CCOC(=O)c1cnc2c(Cl)cc(Cl)nn12.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;ethyl 6,8-dichloroimidazo[1,2-b]pyridazine-3-carboxylate?
The InChIKey is AJBMBQIKFWTXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O4.C9H7Cl2N3O2/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;1-2-16-9(15)6-4-12-8-5(10)3-7(11)13-14(6)8/h4-7,10-11,25H,3,8-9,12H2,1-2H3;3-4H,2H2,1H3.
What are the key properties of ethyl 6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6,8-dichloroimidazo[1,2-b]pyridazine-3-carboxylate?
ethyl 6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6,8-dichloroimidazo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 664.93 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 13 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;ethyl 6,8-dichloroimidazo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 157130983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).