5,6-diethyl-3-[(2-phenyloxan-4-yl)amino]pyridazine-4-carbonitrile

C20H24N4O — CID 133474153

IUPAC5,6-diethyl-3-[(2-phenyloxan-4-yl)amino]pyridazine-4-carbonitrile
SMILESCCc1nnc(NC2CCOC(c3ccccc3)C2)c(C#N)c1CC
InChIInChI=1S/C20H24N4O/c1-3-16-17(13-21)20(24-23-18(16)4-2)22-15-10-11-25-19(12-15)14-8-6-5-7-9-14/h5-9,15,19H,3-4,10-12H2,1-2H3,(H,22,24)
InChIKeyBABRTPXSJWEGJF-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.81
Rot. Bonds5

About 5,6-diethyl-3-[(2-phenyloxan-4-yl)amino]pyridazine-4-carbonitrile

5,6-diethyl-3-[(2-phenyloxan-4-yl)amino]pyridazine-4-carbonitrile (PubChem CID 133474153) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 5,6-diethyl-3-[(2-phenyloxan-4-yl)amino]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-diethyl-3-[(2-phenyloxan-4-yl)amino]pyridazine-4-carbonitrile
PubChem CID133474153
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name5,6-diethyl-3-[(2-phenyloxan-4-yl)amino]pyridazine-4-carbonitrile
SMILESCCc1nnc(NC2CCOC(c3ccccc3)C2)c(C#N)c1CC
InChIInChI=1S/C20H24N4O/c1-3-16-17(13-21)20(24-23-18(16)4-2)22-15-10-11-25-19(12-15)14-8-6-5-7-9-14/h5-9,15,19H,3-4,10-12H2,1-2H3,(H,22,24)
InChIKeyBABRTPXSJWEGJF-UHFFFAOYSA-N
XLogP3.81
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-3-[(2-phenyloxan-4-yl)amino]pyridazine-4-carbonitrile?
The IUPAC name of 5,6-diethyl-3-[(2-phenyloxan-4-yl)amino]pyridazine-4-carbonitrile (CID 133474153) is 5,6-diethyl-3-[(2-phenyloxan-4-yl)amino]pyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-diethyl-3-[(2-phenyloxan-4-yl)amino]pyridazine-4-carbonitrile?
The canonical SMILES for 5,6-diethyl-3-[(2-phenyloxan-4-yl)amino]pyridazine-4-carbonitrile is CCc1nnc(NC2CCOC(c3ccccc3)C2)c(C#N)c1CC.
What is the InChIKey of 5,6-diethyl-3-[(2-phenyloxan-4-yl)amino]pyridazine-4-carbonitrile?
The InChIKey is BABRTPXSJWEGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c1-3-16-17(13-21)20(24-23-18(16)4-2)22-15-10-11-25-19(12-15)14-8-6-5-7-9-14/h5-9,15,19H,3-4,10-12H2,1-2H3,(H,22,24).
What are the key properties of 5,6-diethyl-3-[(2-phenyloxan-4-yl)amino]pyridazine-4-carbonitrile?
5,6-diethyl-3-[(2-phenyloxan-4-yl)amino]pyridazine-4-carbonitrile has a molecular weight of 336.44 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3-[(2-phenyloxan-4-yl)amino]pyridazine-4-carbonitrile is sourced from PubChem (CID 133474153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).