3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-5,6-diethylpyridazine-4-carbonitrile

C18H21BrN4O2 — CID 133360711

IUPAC3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(NCc2cc(Br)c(OC)c(OC)c2)c(C#N)c1CC
InChIInChI=1S/C18H21BrN4O2/c1-5-12-13(9-20)18(23-22-15(12)6-2)21-10-11-7-14(19)17(25-4)16(8-11)24-3/h7-8H,5-6,10H2,1-4H3,(H,21,23)
InChIKeyVAXBZARQJCBLDY-UHFFFAOYSA-N
MW405.30 g/mol
LogP3.86
Rot. Bonds7

About 3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-5,6-diethylpyridazine-4-carbonitrile

3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-5,6-diethylpyridazine-4-carbonitrile (PubChem CID 133360711) has the molecular formula C18H21BrN4O2 and a molecular weight of 405.30 g/mol. Its IUPAC name is 3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-5,6-diethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-5,6-diethylpyridazine-4-carbonitrile
PubChem CID133360711
Molecular FormulaC18H21BrN4O2
Molecular Weight405.30 g/mol
Exact Mass404.08
IUPAC Name3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(NCc2cc(Br)c(OC)c(OC)c2)c(C#N)c1CC
InChIInChI=1S/C18H21BrN4O2/c1-5-12-13(9-20)18(23-22-15(12)6-2)21-10-11-7-14(19)17(25-4)16(8-11)24-3/h7-8H,5-6,10H2,1-4H3,(H,21,23)
InChIKeyVAXBZARQJCBLDY-UHFFFAOYSA-N
XLogP3.86
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]pyrazine-2-carbonitrile
CID 133284743
5,6-diethyl-3-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridazine-4-carbonitrile
CID 133361154
5,6-diethyl-3-[(5-methylthiophen-2-yl)methylamino]pyridazine-4-carbonitrile
CID 80509551
3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-2,2-dimethylpropanenitrile
CID 104587232
2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile
CID 54857282
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylbut-3-yn-2-amine
CID 63997065
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3,5,6-tetrafluoropyridin-4-amine
CID 133371984
5,6-diethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]pyridazine-4-carbonitrile
CID 91644474
2,4-dibromo-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]aniline
CID 43683217
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-6-methylpyrimidin-4-amine
CID 133300412
(2S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]butan-2-amine
CID 40726497
3-(4-bromo-2-fluoroanilino)-5,6-diethylpyridazine-4-carbonitrile
CID 80508420

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-5,6-diethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-5,6-diethylpyridazine-4-carbonitrile (CID 133360711) is 3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-5,6-diethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-5,6-diethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-5,6-diethylpyridazine-4-carbonitrile is CCc1nnc(NCc2cc(Br)c(OC)c(OC)c2)c(C#N)c1CC.
What is the InChIKey of 3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-5,6-diethylpyridazine-4-carbonitrile?
The InChIKey is VAXBZARQJCBLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O2/c1-5-12-13(9-20)18(23-22-15(12)6-2)21-10-11-7-14(19)17(25-4)16(8-11)24-3/h7-8H,5-6,10H2,1-4H3,(H,21,23).
What are the key properties of 3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-5,6-diethylpyridazine-4-carbonitrile?
3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-5,6-diethylpyridazine-4-carbonitrile has a molecular weight of 405.30 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-5,6-diethylpyridazine-4-carbonitrile is sourced from PubChem (CID 133360711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).