2-(5-bromo-2,3-dimethylimidazol-4-yl)-2-(4-methylpiperazin-1-yl)acetonitrile

C12H18BrN5 — CID 84744402

IUPAC2-(5-bromo-2,3-dimethylimidazol-4-yl)-2-(4-methylpiperazin-1-yl)acetonitrile
SMILESCc1nc(Br)c(C(C#N)N2CCN(C)CC2)n1C
InChIInChI=1S/C12H18BrN5/c1-9-15-12(13)11(17(9)3)10(8-14)18-6-4-16(2)5-7-18/h10H,4-7H2,1-3H3
InChIKeyMAQPKGWZSLBZPV-UHFFFAOYSA-N
MW312.22 g/mol
LogP1.30
Rot. Bonds2

About 2-(5-bromo-2,3-dimethylimidazol-4-yl)-2-(4-methylpiperazin-1-yl)acetonitrile

2-(5-bromo-2,3-dimethylimidazol-4-yl)-2-(4-methylpiperazin-1-yl)acetonitrile (PubChem CID 84744402) has the molecular formula C12H18BrN5 and a molecular weight of 312.22 g/mol. Its IUPAC name is 2-(5-bromo-2,3-dimethylimidazol-4-yl)-2-(4-methylpiperazin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-bromo-2,3-dimethylimidazol-4-yl)-2-(4-methylpiperazin-1-yl)acetonitrile
PubChem CID84744402
Molecular FormulaC12H18BrN5
Molecular Weight312.22 g/mol
Exact Mass311.07
IUPAC Name2-(5-bromo-2,3-dimethylimidazol-4-yl)-2-(4-methylpiperazin-1-yl)acetonitrile
SMILESCc1nc(Br)c(C(C#N)N2CCN(C)CC2)n1C
InChIInChI=1S/C12H18BrN5/c1-9-15-12(13)11(17(9)3)10(8-14)18-6-4-16(2)5-7-18/h10H,4-7H2,1-3H3
InChIKeyMAQPKGWZSLBZPV-UHFFFAOYSA-N
XLogP1.30
TPSA48.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.22
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-bromo-2,3-dimethylimidazol-4-yl)-2-(4-propan-2-ylpiperazin-1-yl)acetonitrile
CID 84745183
2-(4-methylpiperazin-1-yl)-2-(2,3,5-trimethylimidazol-4-yl)acetonitrile
CID 84741870
2-(5-bromo-3-methyl-2-phenylimidazol-4-yl)-2-(4-ethylpiperazin-1-yl)acetonitrile
CID 84745697
2-(3,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 84757387
2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 84742153
2-piperidin-1-yl-2-(1,2,5-trimethylimidazol-4-yl)acetonitrile
CID 84740974
2-(5-methylfuran-2-yl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 51064468
2-(3-bromo-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 112540214
2-(2,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 65420308
2-(5-chloro-1,2-dimethylimidazol-4-yl)-2-(4-cyclopentylpiperazin-1-yl)acetonitrile
CID 84744706
2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylacetonitrile;hydrochloride
CID 45261293
2-[cyano-(4-methylpiperazin-1-yl)methyl]benzonitrile
CID 114018015

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,3-dimethylimidazol-4-yl)-2-(4-methylpiperazin-1-yl)acetonitrile?
The IUPAC name of 2-(5-bromo-2,3-dimethylimidazol-4-yl)-2-(4-methylpiperazin-1-yl)acetonitrile (CID 84744402) is 2-(5-bromo-2,3-dimethylimidazol-4-yl)-2-(4-methylpiperazin-1-yl)acetonitrile.
What is the SMILES notation for 2-(5-bromo-2,3-dimethylimidazol-4-yl)-2-(4-methylpiperazin-1-yl)acetonitrile?
The canonical SMILES for 2-(5-bromo-2,3-dimethylimidazol-4-yl)-2-(4-methylpiperazin-1-yl)acetonitrile is Cc1nc(Br)c(C(C#N)N2CCN(C)CC2)n1C.
What is the InChIKey of 2-(5-bromo-2,3-dimethylimidazol-4-yl)-2-(4-methylpiperazin-1-yl)acetonitrile?
The InChIKey is MAQPKGWZSLBZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN5/c1-9-15-12(13)11(17(9)3)10(8-14)18-6-4-16(2)5-7-18/h10H,4-7H2,1-3H3.
What are the key properties of 2-(5-bromo-2,3-dimethylimidazol-4-yl)-2-(4-methylpiperazin-1-yl)acetonitrile?
2-(5-bromo-2,3-dimethylimidazol-4-yl)-2-(4-methylpiperazin-1-yl)acetonitrile has a molecular weight of 312.22 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,3-dimethylimidazol-4-yl)-2-(4-methylpiperazin-1-yl)acetonitrile is sourced from PubChem (CID 84744402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).