5,6-dimethyl-3-[2-(4-methylsulfonylphenoxy)ethylamino]pyridazine-4-carbonitrile

C16H18N4O3S — CID 154748089

IUPAC5,6-dimethyl-3-[2-(4-methylsulfonylphenoxy)ethylamino]pyridazine-4-carbonitrile
SMILESCc1nnc(NCCOc2ccc(S(C)(=O)=O)cc2)c(C#N)c1C
InChIInChI=1S/C16H18N4O3S/c1-11-12(2)19-20-16(15(11)10-17)18-8-9-23-13-4-6-14(7-5-13)24(3,21)22/h4-7H,8-9H2,1-3H3,(H,18,20)
InChIKeyYKIAFNITLYPGSG-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.86
Rot. Bonds6

About 5,6-dimethyl-3-[2-(4-methylsulfonylphenoxy)ethylamino]pyridazine-4-carbonitrile

5,6-dimethyl-3-[2-(4-methylsulfonylphenoxy)ethylamino]pyridazine-4-carbonitrile (PubChem CID 154748089) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 5,6-dimethyl-3-[2-(4-methylsulfonylphenoxy)ethylamino]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-dimethyl-3-[2-(4-methylsulfonylphenoxy)ethylamino]pyridazine-4-carbonitrile
PubChem CID154748089
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name5,6-dimethyl-3-[2-(4-methylsulfonylphenoxy)ethylamino]pyridazine-4-carbonitrile
SMILESCc1nnc(NCCOc2ccc(S(C)(=O)=O)cc2)c(C#N)c1C
InChIInChI=1S/C16H18N4O3S/c1-11-12(2)19-20-16(15(11)10-17)18-8-9-23-13-4-6-14(7-5-13)24(3,21)22/h4-7H,8-9H2,1-3H3,(H,18,20)
InChIKeyYKIAFNITLYPGSG-UHFFFAOYSA-N
XLogP1.86
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5,6-dimethyl-3-(2-phenoxyethylamino)pyridazine-4-carbonitrile
CID 34013796
5,6-dimethyl-3-[2-(2-methylpropoxy)ethylamino]pyridazine-4-carbonitrile
CID 115586277
5,6-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethylamino]pyridazine-4-carbonitrile
CID 62639917
3-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile
CID 94664966
5,6-dimethyl-3-[2-(2-methylphenyl)ethylamino]pyridazine-4-carbonitrile
CID 31536211
3-[2-(4-chlorophenyl)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 31535380
2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-N-(cyclobutylmethyl)ethanesulfonamide
CID 133295855
N-[2-(4-methylsulfonylphenoxy)ethyl]propan-1-amine
CID 43807211
N-ethyl-3-(4-methylsulfonylphenoxy)propan-1-amine
CID 43807218
3-(2,2-dimethylpropylamino)-5,6-dimethylpyridazine-4-carbonitrile
CID 55139329
5,6-dimethyl-3-(prop-2-ynylamino)pyridazine-4-carbonitrile
CID 61096643
5,6-dimethyl-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]pyridazine-4-carbonitrile
CID 103744374

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[2-(4-methylsulfonylphenoxy)ethylamino]pyridazine-4-carbonitrile?
The IUPAC name of 5,6-dimethyl-3-[2-(4-methylsulfonylphenoxy)ethylamino]pyridazine-4-carbonitrile (CID 154748089) is 5,6-dimethyl-3-[2-(4-methylsulfonylphenoxy)ethylamino]pyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-dimethyl-3-[2-(4-methylsulfonylphenoxy)ethylamino]pyridazine-4-carbonitrile?
The canonical SMILES for 5,6-dimethyl-3-[2-(4-methylsulfonylphenoxy)ethylamino]pyridazine-4-carbonitrile is Cc1nnc(NCCOc2ccc(S(C)(=O)=O)cc2)c(C#N)c1C.
What is the InChIKey of 5,6-dimethyl-3-[2-(4-methylsulfonylphenoxy)ethylamino]pyridazine-4-carbonitrile?
The InChIKey is YKIAFNITLYPGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-11-12(2)19-20-16(15(11)10-17)18-8-9-23-13-4-6-14(7-5-13)24(3,21)22/h4-7H,8-9H2,1-3H3,(H,18,20).
What are the key properties of 5,6-dimethyl-3-[2-(4-methylsulfonylphenoxy)ethylamino]pyridazine-4-carbonitrile?
5,6-dimethyl-3-[2-(4-methylsulfonylphenoxy)ethylamino]pyridazine-4-carbonitrile has a molecular weight of 346.41 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[2-(4-methylsulfonylphenoxy)ethylamino]pyridazine-4-carbonitrile is sourced from PubChem (CID 154748089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).