3-(4-bromo-3,5-dimethylanilino)-5,6-dimethylpyridazine-4-carbonitrile

C15H15BrN4 — CID 107574599

IUPAC3-(4-bromo-3,5-dimethylanilino)-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1cc(Nc2nnc(C)c(C)c2C#N)cc(C)c1Br
InChIInChI=1S/C15H15BrN4/c1-8-5-12(6-9(2)14(8)16)18-15-13(7-17)10(3)11(4)19-20-15/h5-6H,1-4H3,(H,18,20)
InChIKeyUUPLBHBJMAOXKK-UHFFFAOYSA-N
MW331.22 g/mol
LogP4.09
Rot. Bonds2

About 3-(4-bromo-3,5-dimethylanilino)-5,6-dimethylpyridazine-4-carbonitrile

3-(4-bromo-3,5-dimethylanilino)-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 107574599) has the molecular formula C15H15BrN4 and a molecular weight of 331.22 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylanilino)-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylanilino)-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID107574599
Molecular FormulaC15H15BrN4
Molecular Weight331.22 g/mol
Exact Mass330.05
IUPAC Name3-(4-bromo-3,5-dimethylanilino)-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1cc(Nc2nnc(C)c(C)c2C#N)cc(C)c1Br
InChIInChI=1S/C15H15BrN4/c1-8-5-12(6-9(2)14(8)16)18-15-13(7-17)10(3)11(4)19-20-15/h5-6H,1-4H3,(H,18,20)
InChIKeyUUPLBHBJMAOXKK-UHFFFAOYSA-N
XLogP4.09
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,5-dichloroanilino)-5,6-dimethylpyridazine-4-carbonitrile
CID 61096638
5,6-dimethyl-3-[(5-methyl-3-pyridinyl)amino]pyridazine-4-carbonitrile
CID 107585528
5,6-dimethyl-3-(2,4,5-trifluoroanilino)pyridazine-4-carbonitrile
CID 62815401
5,6-dimethyl-3-(naphthalen-2-ylamino)pyridazine-4-carbonitrile
CID 60731996
2-bromo-5-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]benzoic acid
CID 115296144
3-(3-fluoro-5-methoxyanilino)-5,6-dimethylpyridazine-4-carbonitrile
CID 133361981
5,6-dimethyl-3-[4-(trifluoromethyl)anilino]pyridazine-4-carbonitrile
CID 61096636
3-(4-bromo-2-fluoroanilino)-5,6-dimethylpyridazine-4-carbonitrile
CID 61096439
3-(3-ethylanilino)-5,6-dimethylpyridazine-4-carbonitrile
CID 31535423
5,6-dimethyl-3-(2,3,5,6-tetrafluoroanilino)pyridazine-4-carbonitrile
CID 107644815
3-(4-fluoro-2-methylanilino)-5,6-dimethylpyridazine-4-carbonitrile
CID 61095850
5,6-dimethyl-3-(quinolin-3-ylamino)pyridazine-4-carbonitrile
CID 62783443

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylanilino)-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-(4-bromo-3,5-dimethylanilino)-5,6-dimethylpyridazine-4-carbonitrile (CID 107574599) is 3-(4-bromo-3,5-dimethylanilino)-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylanilino)-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-(4-bromo-3,5-dimethylanilino)-5,6-dimethylpyridazine-4-carbonitrile is Cc1cc(Nc2nnc(C)c(C)c2C#N)cc(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylanilino)-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is UUPLBHBJMAOXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4/c1-8-5-12(6-9(2)14(8)16)18-15-13(7-17)10(3)11(4)19-20-15/h5-6H,1-4H3,(H,18,20).
What are the key properties of 3-(4-bromo-3,5-dimethylanilino)-5,6-dimethylpyridazine-4-carbonitrile?
3-(4-bromo-3,5-dimethylanilino)-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 331.22 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylanilino)-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 107574599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).