5,6-dimethyl-3-(2-phenoxyethylamino)pyridazine-4-carbonitrile

C15H16N4O — CID 34013796

IUPAC5,6-dimethyl-3-(2-phenoxyethylamino)pyridazine-4-carbonitrile
SMILESCc1nnc(NCCOc2ccccc2)c(C#N)c1C
InChIInChI=1S/C15H16N4O/c1-11-12(2)18-19-15(14(11)10-16)17-8-9-20-13-6-4-3-5-7-13/h3-7H,8-9H2,1-2H3,(H,17,19)
InChIKeyPNKYQXOKSXZEKW-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.46
Rot. Bonds5

About 5,6-dimethyl-3-(2-phenoxyethylamino)pyridazine-4-carbonitrile

5,6-dimethyl-3-(2-phenoxyethylamino)pyridazine-4-carbonitrile (PubChem CID 34013796) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is 5,6-dimethyl-3-(2-phenoxyethylamino)pyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-dimethyl-3-(2-phenoxyethylamino)pyridazine-4-carbonitrile
PubChem CID34013796
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name5,6-dimethyl-3-(2-phenoxyethylamino)pyridazine-4-carbonitrile
SMILESCc1nnc(NCCOc2ccccc2)c(C#N)c1C
InChIInChI=1S/C15H16N4O/c1-11-12(2)18-19-15(14(11)10-16)17-8-9-20-13-6-4-3-5-7-13/h3-7H,8-9H2,1-2H3,(H,17,19)
InChIKeyPNKYQXOKSXZEKW-UHFFFAOYSA-N
XLogP2.46
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-dimethyl-3-(2-phenoxyethylamino)pyridazine-4-carbonitrile?
The IUPAC name of 5,6-dimethyl-3-(2-phenoxyethylamino)pyridazine-4-carbonitrile (CID 34013796) is 5,6-dimethyl-3-(2-phenoxyethylamino)pyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-dimethyl-3-(2-phenoxyethylamino)pyridazine-4-carbonitrile?
The canonical SMILES for 5,6-dimethyl-3-(2-phenoxyethylamino)pyridazine-4-carbonitrile is Cc1nnc(NCCOc2ccccc2)c(C#N)c1C.
What is the InChIKey of 5,6-dimethyl-3-(2-phenoxyethylamino)pyridazine-4-carbonitrile?
The InChIKey is PNKYQXOKSXZEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c1-11-12(2)18-19-15(14(11)10-16)17-8-9-20-13-6-4-3-5-7-13/h3-7H,8-9H2,1-2H3,(H,17,19).
What are the key properties of 5,6-dimethyl-3-(2-phenoxyethylamino)pyridazine-4-carbonitrile?
5,6-dimethyl-3-(2-phenoxyethylamino)pyridazine-4-carbonitrile has a molecular weight of 268.32 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(2-phenoxyethylamino)pyridazine-4-carbonitrile is sourced from PubChem (CID 34013796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).