1-[8-amino-3-[(2,3-dimethylphenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]-2-nitroethanol

C21H26N6O4 — CID 121426182

IUPAC1-[8-amino-3-[(2,3-dimethylphenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]-2-nitroethanol
SMILESCc1cccc(Cc2c(C(O)C[N+](=O)[O-])nc3c(N)cc(N4CCOCC4)nn23)c1C
InChIInChI=1S/C21H26N6O4/c1-13-4-3-5-15(14(13)2)10-17-20(18(28)12-26(29)30)23-21-16(22)11-19(24-27(17)21)25-6-8-31-9-7-25/h3-5,11,18,28H,6-10,12,22H2,1-2H3
InChIKeyKPYZKFXXUOJFIY-UHFFFAOYSA-N
MW426.48 g/mol
LogP1.67
Rot. Bonds6

About 1-[8-amino-3-[(2,3-dimethylphenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]-2-nitroethanol

1-[8-amino-3-[(2,3-dimethylphenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]-2-nitroethanol (PubChem CID 121426182) has the molecular formula C21H26N6O4 and a molecular weight of 426.48 g/mol. Its IUPAC name is 1-[8-amino-3-[(2,3-dimethylphenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]-2-nitroethanol.

Molecular Properties

Compound Name1-[8-amino-3-[(2,3-dimethylphenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]-2-nitroethanol
PubChem CID121426182
Molecular FormulaC21H26N6O4
Molecular Weight426.48 g/mol
Exact Mass426.20
IUPAC Name1-[8-amino-3-[(2,3-dimethylphenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]-2-nitroethanol
SMILESCc1cccc(Cc2c(C(O)C[N+](=O)[O-])nc3c(N)cc(N4CCOCC4)nn23)c1C
InChIInChI=1S/C21H26N6O4/c1-13-4-3-5-15(14(13)2)10-17-20(18(28)12-26(29)30)23-21-16(22)11-19(24-27(17)21)25-6-8-31-9-7-25/h3-5,11,18,28H,6-10,12,22H2,1-2H3
InChIKeyKPYZKFXXUOJFIY-UHFFFAOYSA-N
XLogP1.67
TPSA132.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 1-[8-amino-3-[(2,3-dimethylphenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]-2-nitroethanol?
The IUPAC name of 1-[8-amino-3-[(2,3-dimethylphenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]-2-nitroethanol (CID 121426182) is 1-[8-amino-3-[(2,3-dimethylphenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]-2-nitroethanol.
What is the SMILES notation for 1-[8-amino-3-[(2,3-dimethylphenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]-2-nitroethanol?
The canonical SMILES for 1-[8-amino-3-[(2,3-dimethylphenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]-2-nitroethanol is Cc1cccc(Cc2c(C(O)C[N+](=O)[O-])nc3c(N)cc(N4CCOCC4)nn23)c1C.
What is the InChIKey of 1-[8-amino-3-[(2,3-dimethylphenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]-2-nitroethanol?
The InChIKey is KPYZKFXXUOJFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4/c1-13-4-3-5-15(14(13)2)10-17-20(18(28)12-26(29)30)23-21-16(22)11-19(24-27(17)21)25-6-8-31-9-7-25/h3-5,11,18,28H,6-10,12,22H2,1-2H3.
What are the key properties of 1-[8-amino-3-[(2,3-dimethylphenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]-2-nitroethanol?
1-[8-amino-3-[(2,3-dimethylphenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]-2-nitroethanol has a molecular weight of 426.48 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-amino-3-[(2,3-dimethylphenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]-2-nitroethanol is sourced from PubChem (CID 121426182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).