5-[6-[[(1S)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-1H-pyridazin-6-one

C18H16N6O — CID 67959454

IUPAC5-[6-[[(1S)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-1H-pyridazin-6-one
SMILESC[C@H](Nc1ccc2ncc(-c3ccn[nH]c3=O)n2n1)c1ccccc1
InChIInChI=1S/C18H16N6O/c1-12(13-5-3-2-4-6-13)21-16-7-8-17-19-11-15(24(17)23-16)14-9-10-20-22-18(14)25/h2-12H,1H3,(H,21,23)(H,22,25)/t12-/m0/s1
InChIKeyLJJZYBXWGXORME-LBPRGKRZSA-N
MW332.37 g/mol
LogP2.65
Rot. Bonds4

About 5-[6-[[(1S)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-1H-pyridazin-6-one

5-[6-[[(1S)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-1H-pyridazin-6-one (PubChem CID 67959454) has the molecular formula C18H16N6O and a molecular weight of 332.37 g/mol. Its IUPAC name is 5-[6-[[(1S)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-[6-[[(1S)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-1H-pyridazin-6-one
PubChem CID67959454
Molecular FormulaC18H16N6O
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC Name5-[6-[[(1S)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-1H-pyridazin-6-one
SMILESC[C@H](Nc1ccc2ncc(-c3ccn[nH]c3=O)n2n1)c1ccccc1
InChIInChI=1S/C18H16N6O/c1-12(13-5-3-2-4-6-13)21-16-7-8-17-19-11-15(24(17)23-16)14-9-10-20-22-18(14)25/h2-12H,1H3,(H,21,23)(H,22,25)/t12-/m0/s1
InChIKeyLJJZYBXWGXORME-LBPRGKRZSA-N
XLogP2.65
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[[(1S)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-[6-[[(1S)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-1H-pyridazin-6-one (CID 67959454) is 5-[6-[[(1S)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-[6-[[(1S)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-[6-[[(1S)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-1H-pyridazin-6-one is C[C@H](Nc1ccc2ncc(-c3ccn[nH]c3=O)n2n1)c1ccccc1.
What is the InChIKey of 5-[6-[[(1S)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-1H-pyridazin-6-one?
The InChIKey is LJJZYBXWGXORME-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16N6O/c1-12(13-5-3-2-4-6-13)21-16-7-8-17-19-11-15(24(17)23-16)14-9-10-20-22-18(14)25/h2-12H,1H3,(H,21,23)(H,22,25)/t12-/m0/s1.
What are the key properties of 5-[6-[[(1S)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-1H-pyridazin-6-one?
5-[6-[[(1S)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-1H-pyridazin-6-one has a molecular weight of 332.37 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[(1S)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 67959454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).