2-amino-6-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)pyridin-1-ium-3-carbonitrile

C20H17BrN3O2+ — CID 7378054

IUPAC2-amino-6-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)pyridin-1-ium-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3ccc(Br)cc3)[nH+]c(N)c2C#N)cc1OC
InChIInChI=1S/C20H16BrN3O2/c1-25-18-8-5-13(9-19(18)26-2)15-10-17(24-20(23)16(15)11-22)12-3-6-14(21)7-4-12/h3-10H,1-2H3,(H2,23,24)/p+1
InChIKeyNLOWYKQJTBGUJS-UHFFFAOYSA-O
MW411.28 g/mol
LogP4.07
Rot. Bonds4

About 2-amino-6-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)pyridin-1-ium-3-carbonitrile

2-amino-6-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)pyridin-1-ium-3-carbonitrile (PubChem CID 7378054) has the molecular formula C20H17BrN3O2+ and a molecular weight of 411.28 g/mol. Its IUPAC name is 2-amino-6-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)pyridin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)pyridin-1-ium-3-carbonitrile
PubChem CID7378054
Molecular FormulaC20H17BrN3O2+
Molecular Weight411.28 g/mol
Exact Mass410.05
IUPAC Name2-amino-6-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)pyridin-1-ium-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3ccc(Br)cc3)[nH+]c(N)c2C#N)cc1OC
InChIInChI=1S/C20H16BrN3O2/c1-25-18-8-5-13(9-19(18)26-2)15-10-17(24-20(23)16(15)11-22)12-3-6-14(21)7-4-12/h3-10H,1-2H3,(H2,23,24)/p+1
InChIKeyNLOWYKQJTBGUJS-UHFFFAOYSA-O
XLogP4.07
TPSA82.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-(3,4-dimethoxyphenyl)-6-(3,4-dimethylphenyl)pyridin-1-ium-3-carbonitrile
CID 7378055
2-amino-4-(2-methoxyphenyl)-6-(4-methylphenyl)pyridin-1-ium-3-carbonitrile
CID 7386481
2-amino-6-(4-hydroxyphenyl)-4-(4-methoxyphenyl)pyridin-1-ium-3-carbonitrile
CID 6951829
6-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)-2-ethoxypyridine-3-carbonitrile
CID 170458771
2-amino-6-(4-bromophenyl)-4-(4-ethoxy-3-methoxyphenyl)pyridine-3-carbonitrile
CID 3395714
2-amino-4-(3,4-dimethoxyphenyl)-6-methylpyridine-3-carbonitrile
CID 856329
4-(4-bromophenyl)-1,2-dimethoxybenzene
CID 83666365
2-(4-bromophenyl)-7,8-dimethoxy-5-methylisochromeno[3,4-b]pyrrol-3-ium
CID 23246848
2-amino-4-(3,4-dimethoxyphenyl)-6-(4-hydroxyphenyl)pyridine-3-carbonitrile
CID 856280
2-amino-4-(1,3-benzodioxol-5-yl)-6-(3,4-dimethylphenyl)pyridin-1-ium-3-carbonitrile
CID 7378389
2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)pyridin-1-ium-3-carbonitrile
CID 6951851
4-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586650

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)pyridin-1-ium-3-carbonitrile?
The IUPAC name of 2-amino-6-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)pyridin-1-ium-3-carbonitrile (CID 7378054) is 2-amino-6-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)pyridin-1-ium-3-carbonitrile.
What is the SMILES notation for 2-amino-6-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)pyridin-1-ium-3-carbonitrile?
The canonical SMILES for 2-amino-6-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)pyridin-1-ium-3-carbonitrile is COc1ccc(-c2cc(-c3ccc(Br)cc3)[nH+]c(N)c2C#N)cc1OC.
What is the InChIKey of 2-amino-6-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)pyridin-1-ium-3-carbonitrile?
The InChIKey is NLOWYKQJTBGUJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H16BrN3O2/c1-25-18-8-5-13(9-19(18)26-2)15-10-17(24-20(23)16(15)11-22)12-3-6-14(21)7-4-12/h3-10H,1-2H3,(H2,23,24)/p+1.
What are the key properties of 2-amino-6-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)pyridin-1-ium-3-carbonitrile?
2-amino-6-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)pyridin-1-ium-3-carbonitrile has a molecular weight of 411.28 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)pyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 7378054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).