5,6-diethyl-3-[4-(4-methylpiperazin-1-yl)butylamino]pyridazine-4-carbonitrile

C18H30N6 — CID 75379455

IUPAC5,6-diethyl-3-[4-(4-methylpiperazin-1-yl)butylamino]pyridazine-4-carbonitrile
SMILESCCc1nnc(NCCCCN2CCN(C)CC2)c(C#N)c1CC
InChIInChI=1S/C18H30N6/c1-4-15-16(14-19)18(22-21-17(15)5-2)20-8-6-7-9-24-12-10-23(3)11-13-24/h4-13H2,1-3H3,(H,20,22)
InChIKeyAYXOJHPHPIGOMT-UHFFFAOYSA-N
MW330.48 g/mol
LogP1.91
Rot. Bonds8

About 5,6-diethyl-3-[4-(4-methylpiperazin-1-yl)butylamino]pyridazine-4-carbonitrile

5,6-diethyl-3-[4-(4-methylpiperazin-1-yl)butylamino]pyridazine-4-carbonitrile (PubChem CID 75379455) has the molecular formula C18H30N6 and a molecular weight of 330.48 g/mol. Its IUPAC name is 5,6-diethyl-3-[4-(4-methylpiperazin-1-yl)butylamino]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-diethyl-3-[4-(4-methylpiperazin-1-yl)butylamino]pyridazine-4-carbonitrile
PubChem CID75379455
Molecular FormulaC18H30N6
Molecular Weight330.48 g/mol
Exact Mass330.25
IUPAC Name5,6-diethyl-3-[4-(4-methylpiperazin-1-yl)butylamino]pyridazine-4-carbonitrile
SMILESCCc1nnc(NCCCCN2CCN(C)CC2)c(C#N)c1CC
InChIInChI=1S/C18H30N6/c1-4-15-16(14-19)18(22-21-17(15)5-2)20-8-6-7-9-24-12-10-23(3)11-13-24/h4-13H2,1-3H3,(H,20,22)
InChIKeyAYXOJHPHPIGOMT-UHFFFAOYSA-N
XLogP1.91
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-3-[4-(4-methylpiperazin-1-yl)butylamino]pyridazine-4-carbonitrile?
The IUPAC name of 5,6-diethyl-3-[4-(4-methylpiperazin-1-yl)butylamino]pyridazine-4-carbonitrile (CID 75379455) is 5,6-diethyl-3-[4-(4-methylpiperazin-1-yl)butylamino]pyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-diethyl-3-[4-(4-methylpiperazin-1-yl)butylamino]pyridazine-4-carbonitrile?
The canonical SMILES for 5,6-diethyl-3-[4-(4-methylpiperazin-1-yl)butylamino]pyridazine-4-carbonitrile is CCc1nnc(NCCCCN2CCN(C)CC2)c(C#N)c1CC.
What is the InChIKey of 5,6-diethyl-3-[4-(4-methylpiperazin-1-yl)butylamino]pyridazine-4-carbonitrile?
The InChIKey is AYXOJHPHPIGOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6/c1-4-15-16(14-19)18(22-21-17(15)5-2)20-8-6-7-9-24-12-10-23(3)11-13-24/h4-13H2,1-3H3,(H,20,22).
What are the key properties of 5,6-diethyl-3-[4-(4-methylpiperazin-1-yl)butylamino]pyridazine-4-carbonitrile?
5,6-diethyl-3-[4-(4-methylpiperazin-1-yl)butylamino]pyridazine-4-carbonitrile has a molecular weight of 330.48 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3-[4-(4-methylpiperazin-1-yl)butylamino]pyridazine-4-carbonitrile is sourced from PubChem (CID 75379455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).