2-[4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile

C20H23N6O2S+ — CID 7998396

IUPAC2-[4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile
SMILESCc1cc(C)n2cc(C[NH+]3CCN(S(=O)(=O)c4ccccc4C#N)CC3)nc2n1
InChIInChI=1S/C20H22N6O2S/c1-15-11-16(2)26-14-18(23-20(26)22-15)13-24-7-9-25(10-8-24)29(27,28)19-6-4-3-5-17(19)12-21/h3-6,11,14H,7-10,13H2,1-2H3/p+1
InChIKeyRJAPYHBULZMQMD-UHFFFAOYSA-O
MW411.51 g/mol
LogP0.31
Rot. Bonds4

About 2-[4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile

2-[4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile (PubChem CID 7998396) has the molecular formula C20H23N6O2S+ and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-[4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile
PubChem CID7998396
Molecular FormulaC20H23N6O2S+
Molecular Weight411.51 g/mol
Exact Mass411.16
IUPAC Name2-[4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile
SMILESCc1cc(C)n2cc(C[NH+]3CCN(S(=O)(=O)c4ccccc4C#N)CC3)nc2n1
InChIInChI=1S/C20H22N6O2S/c1-15-11-16(2)26-14-18(23-20(26)22-15)13-24-7-9-25(10-8-24)29(27,28)19-6-4-3-5-17(19)12-21/h3-6,11,14H,7-10,13H2,1-2H3/p+1
InChIKeyRJAPYHBULZMQMD-UHFFFAOYSA-O
XLogP0.31
TPSA95.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile (CID 7998396) is 2-[4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile is Cc1cc(C)n2cc(C[NH+]3CCN(S(=O)(=O)c4ccccc4C#N)CC3)nc2n1.
What is the InChIKey of 2-[4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile?
The InChIKey is RJAPYHBULZMQMD-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N6O2S/c1-15-11-16(2)26-14-18(23-20(26)22-15)13-24-7-9-25(10-8-24)29(27,28)19-6-4-3-5-17(19)12-21/h3-6,11,14H,7-10,13H2,1-2H3/p+1.
What are the key properties of 2-[4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile?
2-[4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile has a molecular weight of 411.51 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 7998396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).