3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]pyrazine-2-carbonitrile

C14H13BrN4O2 — CID 133284743

IUPAC3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]pyrazine-2-carbonitrile
SMILESCOc1cc(CNc2nccnc2C#N)cc(Br)c1OC
InChIInChI=1S/C14H13BrN4O2/c1-20-12-6-9(5-10(15)13(12)21-2)8-19-14-11(7-16)17-3-4-18-14/h3-6H,8H2,1-2H3,(H,18,19)
InChIKeyKKSQUAHHHQCARK-UHFFFAOYSA-N
MW349.19 g/mol
LogP2.74
Rot. Bonds5

About 3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]pyrazine-2-carbonitrile

3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]pyrazine-2-carbonitrile (PubChem CID 133284743) has the molecular formula C14H13BrN4O2 and a molecular weight of 349.19 g/mol. Its IUPAC name is 3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]pyrazine-2-carbonitrile
PubChem CID133284743
Molecular FormulaC14H13BrN4O2
Molecular Weight349.19 g/mol
Exact Mass348.02
IUPAC Name3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]pyrazine-2-carbonitrile
SMILESCOc1cc(CNc2nccnc2C#N)cc(Br)c1OC
InChIInChI=1S/C14H13BrN4O2/c1-20-12-6-9(5-10(15)13(12)21-2)8-19-14-11(7-16)17-3-4-18-14/h3-6H,8H2,1-2H3,(H,18,19)
InChIKeyKKSQUAHHHQCARK-UHFFFAOYSA-N
XLogP2.74
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-5,6-diethylpyridazine-4-carbonitrile
CID 133360711
1-[(3-bromo-4,5-dimethoxyphenyl)methyl]imidazole-4,5-dicarbonitrile
CID 86794612
3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pyrazine-2-carbonitrile
CID 133284268
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]-6-methylpyrimidin-4-amine
CID 133300412
3-[[3-(methoxymethyl)phenyl]methylamino]pyrazine-2-carbonitrile
CID 62672178
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
2,4-dibromo-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]aniline
CID 43683217
N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine
CID 868190
3-[(4-hydroxyphenyl)methylamino]pyrazine-2-carbonitrile
CID 115605243

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]pyrazine-2-carbonitrile?
The IUPAC name of 3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]pyrazine-2-carbonitrile (CID 133284743) is 3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]pyrazine-2-carbonitrile is COc1cc(CNc2nccnc2C#N)cc(Br)c1OC.
What is the InChIKey of 3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]pyrazine-2-carbonitrile?
The InChIKey is KKSQUAHHHQCARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O2/c1-20-12-6-9(5-10(15)13(12)21-2)8-19-14-11(7-16)17-3-4-18-14/h3-6H,8H2,1-2H3,(H,18,19).
What are the key properties of 3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]pyrazine-2-carbonitrile?
3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]pyrazine-2-carbonitrile has a molecular weight of 349.19 g/mol, XLogP of 2.74, 5 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]pyrazine-2-carbonitrile is sourced from PubChem (CID 133284743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).