1-[[2-(4-bromophenyl)-6-methoxyimidazo[1,2-b]pyridazin-3-yl]methyl]-3-ethylurea

C17H18BrN5O2 — CID 24753980

IUPAC1-[[2-(4-bromophenyl)-6-methoxyimidazo[1,2-b]pyridazin-3-yl]methyl]-3-ethylurea
SMILESCCNC(=O)NCc1c(-c2ccc(Br)cc2)nc2ccc(OC)nn12
InChIInChI=1S/C17H18BrN5O2/c1-3-19-17(24)20-10-13-16(11-4-6-12(18)7-5-11)21-14-8-9-15(25-2)22-23(13)14/h4-9H,3,10H2,1-2H3,(H2,19,20,24)
InChIKeyZXGMHWZZHIJBSW-UHFFFAOYSA-N
MW404.27 g/mol
LogP2.99
Rot. Bonds5

About 1-[[2-(4-bromophenyl)-6-methoxyimidazo[1,2-b]pyridazin-3-yl]methyl]-3-ethylurea

1-[[2-(4-bromophenyl)-6-methoxyimidazo[1,2-b]pyridazin-3-yl]methyl]-3-ethylurea (PubChem CID 24753980) has the molecular formula C17H18BrN5O2 and a molecular weight of 404.27 g/mol. Its IUPAC name is 1-[[2-(4-bromophenyl)-6-methoxyimidazo[1,2-b]pyridazin-3-yl]methyl]-3-ethylurea.

Molecular Properties

Compound Name1-[[2-(4-bromophenyl)-6-methoxyimidazo[1,2-b]pyridazin-3-yl]methyl]-3-ethylurea
PubChem CID24753980
Molecular FormulaC17H18BrN5O2
Molecular Weight404.27 g/mol
Exact Mass403.06
IUPAC Name1-[[2-(4-bromophenyl)-6-methoxyimidazo[1,2-b]pyridazin-3-yl]methyl]-3-ethylurea
SMILESCCNC(=O)NCc1c(-c2ccc(Br)cc2)nc2ccc(OC)nn12
InChIInChI=1S/C17H18BrN5O2/c1-3-19-17(24)20-10-13-16(11-4-6-12(18)7-5-11)21-14-8-9-15(25-2)22-23(13)14/h4-9H,3,10H2,1-2H3,(H2,19,20,24)
InChIKeyZXGMHWZZHIJBSW-UHFFFAOYSA-N
XLogP2.99
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-bromophenyl)-6-methoxyimidazo[1,2-b]pyridazin-3-yl]methyl]-3-ethylurea?
The IUPAC name of 1-[[2-(4-bromophenyl)-6-methoxyimidazo[1,2-b]pyridazin-3-yl]methyl]-3-ethylurea (CID 24753980) is 1-[[2-(4-bromophenyl)-6-methoxyimidazo[1,2-b]pyridazin-3-yl]methyl]-3-ethylurea.
What is the SMILES notation for 1-[[2-(4-bromophenyl)-6-methoxyimidazo[1,2-b]pyridazin-3-yl]methyl]-3-ethylurea?
The canonical SMILES for 1-[[2-(4-bromophenyl)-6-methoxyimidazo[1,2-b]pyridazin-3-yl]methyl]-3-ethylurea is CCNC(=O)NCc1c(-c2ccc(Br)cc2)nc2ccc(OC)nn12.
What is the InChIKey of 1-[[2-(4-bromophenyl)-6-methoxyimidazo[1,2-b]pyridazin-3-yl]methyl]-3-ethylurea?
The InChIKey is ZXGMHWZZHIJBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O2/c1-3-19-17(24)20-10-13-16(11-4-6-12(18)7-5-11)21-14-8-9-15(25-2)22-23(13)14/h4-9H,3,10H2,1-2H3,(H2,19,20,24).
What are the key properties of 1-[[2-(4-bromophenyl)-6-methoxyimidazo[1,2-b]pyridazin-3-yl]methyl]-3-ethylurea?
1-[[2-(4-bromophenyl)-6-methoxyimidazo[1,2-b]pyridazin-3-yl]methyl]-3-ethylurea has a molecular weight of 404.27 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-bromophenyl)-6-methoxyimidazo[1,2-b]pyridazin-3-yl]methyl]-3-ethylurea is sourced from PubChem (CID 24753980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).