[(E)-1-[3-[(1S)-1-quinolin-6-ylethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea

C20H19N7O — CID 71699892

IUPAC[(E)-1-[3-[(1S)-1-quinolin-6-ylethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea
SMILESC/C(=N\NC(N)=O)c1ccc2ncc([C@@H](C)c3ccc4ncccc4c3)n2n1
InChIInChI=1S/C20H19N7O/c1-12(14-5-6-17-15(10-14)4-3-9-22-17)18-11-23-19-8-7-16(26-27(18)19)13(2)24-25-20(21)28/h3-12H,1-2H3,(H3,21,25,28)/b24-13+/t12-/m0/s1
InChIKeyOYLNUVXSYVMYHL-XNNJXTGESA-N
MW373.42 g/mol
LogP2.82
Rot. Bonds4

About [(E)-1-[3-[(1S)-1-quinolin-6-ylethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea

[(E)-1-[3-[(1S)-1-quinolin-6-ylethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea (PubChem CID 71699892) has the molecular formula C20H19N7O and a molecular weight of 373.42 g/mol. Its IUPAC name is [(E)-1-[3-[(1S)-1-quinolin-6-ylethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea.

Molecular Properties

Compound Name[(E)-1-[3-[(1S)-1-quinolin-6-ylethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea
PubChem CID71699892
Molecular FormulaC20H19N7O
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name[(E)-1-[3-[(1S)-1-quinolin-6-ylethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea
SMILESC/C(=N\NC(N)=O)c1ccc2ncc([C@@H](C)c3ccc4ncccc4c3)n2n1
InChIInChI=1S/C20H19N7O/c1-12(14-5-6-17-15(10-14)4-3-9-22-17)18-11-23-19-8-7-16(26-27(18)19)13(2)24-25-20(21)28/h3-12H,1-2H3,(H3,21,25,28)/b24-13+/t12-/m0/s1
InChIKeyOYLNUVXSYVMYHL-XNNJXTGESA-N
XLogP2.82
TPSA110.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-[3-[(1S)-1-quinolin-6-ylethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea?
The IUPAC name of [(E)-1-[3-[(1S)-1-quinolin-6-ylethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea (CID 71699892) is [(E)-1-[3-[(1S)-1-quinolin-6-ylethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea.
What is the SMILES notation for [(E)-1-[3-[(1S)-1-quinolin-6-ylethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea?
The canonical SMILES for [(E)-1-[3-[(1S)-1-quinolin-6-ylethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea is C/C(=N\NC(N)=O)c1ccc2ncc([C@@H](C)c3ccc4ncccc4c3)n2n1.
What is the InChIKey of [(E)-1-[3-[(1S)-1-quinolin-6-ylethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea?
The InChIKey is OYLNUVXSYVMYHL-XNNJXTGESA-N. The full InChI is InChI=1S/C20H19N7O/c1-12(14-5-6-17-15(10-14)4-3-9-22-17)18-11-23-19-8-7-16(26-27(18)19)13(2)24-25-20(21)28/h3-12H,1-2H3,(H3,21,25,28)/b24-13+/t12-/m0/s1.
What are the key properties of [(E)-1-[3-[(1S)-1-quinolin-6-ylethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea?
[(E)-1-[3-[(1S)-1-quinolin-6-ylethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea has a molecular weight of 373.42 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[3-[(1S)-1-quinolin-6-ylethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea is sourced from PubChem (CID 71699892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).