3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine-2-carbonitrile

C20H14N6 — CID 118278220

IUPAC3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine-2-carbonitrile
SMILESCc1c(C#N)nc2ccc(C#Cc3nc(-c4ccccc4)cn3C)nn12
InChIInChI=1S/C20H14N6/c1-14-17(12-21)22-20-11-9-16(24-26(14)20)8-10-19-23-18(13-25(19)2)15-6-4-3-5-7-15/h3-7,9,11,13H,1-2H3
InChIKeyDCKCVMQKTHUUNA-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.71
Rot. Bonds1

About 3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine-2-carbonitrile

3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine-2-carbonitrile (PubChem CID 118278220) has the molecular formula C20H14N6 and a molecular weight of 338.37 g/mol. Its IUPAC name is 3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine-2-carbonitrile.

Molecular Properties

Compound Name3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine-2-carbonitrile
PubChem CID118278220
Molecular FormulaC20H14N6
Molecular Weight338.37 g/mol
Exact Mass338.13
IUPAC Name3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine-2-carbonitrile
SMILESCc1c(C#N)nc2ccc(C#Cc3nc(-c4ccccc4)cn3C)nn12
InChIInChI=1S/C20H14N6/c1-14-17(12-21)22-20-11-9-16(24-26(14)20)8-10-19-23-18(13-25(19)2)15-6-4-3-5-7-15/h3-7,9,11,13H,1-2H3
InChIKeyDCKCVMQKTHUUNA-UHFFFAOYSA-N
XLogP2.71
TPSA71.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine-2-carbonitrile?
The IUPAC name of 3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine-2-carbonitrile (CID 118278220) is 3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine-2-carbonitrile.
What is the SMILES notation for 3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine-2-carbonitrile?
The canonical SMILES for 3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine-2-carbonitrile is Cc1c(C#N)nc2ccc(C#Cc3nc(-c4ccccc4)cn3C)nn12.
What is the InChIKey of 3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine-2-carbonitrile?
The InChIKey is DCKCVMQKTHUUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6/c1-14-17(12-21)22-20-11-9-16(24-26(14)20)8-10-19-23-18(13-25(19)2)15-6-4-3-5-7-15/h3-7,9,11,13H,1-2H3.
What are the key properties of 3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine-2-carbonitrile?
3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine-2-carbonitrile has a molecular weight of 338.37 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine-2-carbonitrile is sourced from PubChem (CID 118278220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).