ethyl 4-[[6-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-2-yl]carbamoylamino]butanoate

C20H23N5O4 — CID 58243144

IUPACethyl 4-[[6-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-2-yl]carbamoylamino]butanoate
SMILESCCOC(=O)CCCNC(=O)Nc1cn2nc(-c3cccc(OC)c3)ccc2n1
InChIInChI=1S/C20H23N5O4/c1-3-29-19(26)8-5-11-21-20(27)23-17-13-25-18(22-17)10-9-16(24-25)14-6-4-7-15(12-14)28-2/h4,6-7,9-10,12-13H,3,5,8,11H2,1-2H3,(H2,21,23,27)
InChIKeyJPAFTQCANTUFEM-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.87
Rot. Bonds8

About ethyl 4-[[6-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-2-yl]carbamoylamino]butanoate

ethyl 4-[[6-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-2-yl]carbamoylamino]butanoate (PubChem CID 58243144) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is ethyl 4-[[6-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-2-yl]carbamoylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[6-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-2-yl]carbamoylamino]butanoate
PubChem CID58243144
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Nameethyl 4-[[6-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-2-yl]carbamoylamino]butanoate
SMILESCCOC(=O)CCCNC(=O)Nc1cn2nc(-c3cccc(OC)c3)ccc2n1
InChIInChI=1S/C20H23N5O4/c1-3-29-19(26)8-5-11-21-20(27)23-17-13-25-18(22-17)10-9-16(24-25)14-6-4-7-15(12-14)28-2/h4,6-7,9-10,12-13H,3,5,8,11H2,1-2H3,(H2,21,23,27)
InChIKeyJPAFTQCANTUFEM-UHFFFAOYSA-N
XLogP2.87
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[6-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-2-yl]carbamoylamino]propanamide
CID 58243291
1-[6-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-2-yl]-3-methylurea
CID 58243153
1-(dimethylamino)-3-[6-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-2-yl]urea
CID 58243120
1-(4-chlorophenyl)-3-[6-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-2-yl]urea
CID 58243079
N-[6-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 58243240
6-(3-methoxyphenyl)-N-methylimidazo[1,2-b]pyridazin-2-amine
CID 143879206
2-cyclohexyl-N-[6-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-2-yl]acetamide
CID 143879129
3-chloro-N-[6-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-2-yl]benzamide
CID 58243321
1-[6-(5-methoxy-3-pyridinyl)imidazo[1,2-b]pyridazin-2-yl]-3-methylurea
CID 58243277
1-[6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-2-yl]-3-methylurea
CID 58243292
ethyl 4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-3-oxobutanoate
CID 7664984
ethyl 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)pyridine-3-carboxylate
CID 142580915

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-2-yl]carbamoylamino]butanoate?
The IUPAC name of ethyl 4-[[6-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-2-yl]carbamoylamino]butanoate (CID 58243144) is ethyl 4-[[6-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-2-yl]carbamoylamino]butanoate.
What is the SMILES notation for ethyl 4-[[6-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-2-yl]carbamoylamino]butanoate?
The canonical SMILES for ethyl 4-[[6-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-2-yl]carbamoylamino]butanoate is CCOC(=O)CCCNC(=O)Nc1cn2nc(-c3cccc(OC)c3)ccc2n1.
What is the InChIKey of ethyl 4-[[6-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-2-yl]carbamoylamino]butanoate?
The InChIKey is JPAFTQCANTUFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-3-29-19(26)8-5-11-21-20(27)23-17-13-25-18(22-17)10-9-16(24-25)14-6-4-7-15(12-14)28-2/h4,6-7,9-10,12-13H,3,5,8,11H2,1-2H3,(H2,21,23,27).
What are the key properties of ethyl 4-[[6-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-2-yl]carbamoylamino]butanoate?
ethyl 4-[[6-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-2-yl]carbamoylamino]butanoate has a molecular weight of 397.44 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-2-yl]carbamoylamino]butanoate is sourced from PubChem (CID 58243144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).