3-[3-[4-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-N-methylbenzamide

C21H18N4O2 — CID 126672843

IUPAC3-[3-[4-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc3ncc(-c4ccc(CO)cc4)n3n2)c1
InChIInChI=1S/C21H18N4O2/c1-22-21(27)17-4-2-3-16(11-17)18-9-10-20-23-12-19(25(20)24-18)15-7-5-14(13-26)6-8-15/h2-12,26H,13H2,1H3,(H,22,27)
InChIKeyHJELMXLEMBAGRV-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.92
Rot. Bonds4

About 3-[3-[4-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-N-methylbenzamide

3-[3-[4-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-N-methylbenzamide (PubChem CID 126672843) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 3-[3-[4-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[3-[4-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-N-methylbenzamide
PubChem CID126672843
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name3-[3-[4-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc3ncc(-c4ccc(CO)cc4)n3n2)c1
InChIInChI=1S/C21H18N4O2/c1-22-21(27)17-4-2-3-16(11-17)18-9-10-20-23-12-19(25(20)24-18)15-7-5-14(13-26)6-8-15/h2-12,26H,13H2,1H3,(H,22,27)
InChIKeyHJELMXLEMBAGRV-UHFFFAOYSA-N
XLogP2.92
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-N-methylbenzamide?
The IUPAC name of 3-[3-[4-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-N-methylbenzamide (CID 126672843) is 3-[3-[4-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-N-methylbenzamide.
What is the SMILES notation for 3-[3-[4-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-N-methylbenzamide?
The canonical SMILES for 3-[3-[4-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-N-methylbenzamide is CNC(=O)c1cccc(-c2ccc3ncc(-c4ccc(CO)cc4)n3n2)c1.
What is the InChIKey of 3-[3-[4-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-N-methylbenzamide?
The InChIKey is HJELMXLEMBAGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-22-21(27)17-4-2-3-16(11-17)18-9-10-20-23-12-19(25(20)24-18)15-7-5-14(13-26)6-8-15/h2-12,26H,13H2,1H3,(H,22,27).
What are the key properties of 3-[3-[4-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-N-methylbenzamide?
3-[3-[4-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-N-methylbenzamide has a molecular weight of 358.40 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-N-methylbenzamide is sourced from PubChem (CID 126672843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).