4-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile

C19H19N7O2S — CID 122338679

IUPAC4-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1nc(N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc(-n2ccnc2)n1
InChIInChI=1S/C19H19N7O2S/c1-15-22-18(12-19(23-15)25-7-6-21-14-25)24-8-10-26(11-9-24)29(27,28)17-4-2-16(13-20)3-5-17/h2-7,12,14H,8-11H2,1H3
InChIKeyNCDXWCPWLLNTGF-UHFFFAOYSA-N
MW409.48 g/mol
LogP1.35
Rot. Bonds4

About 4-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile

4-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 122338679) has the molecular formula C19H19N7O2S and a molecular weight of 409.48 g/mol. Its IUPAC name is 4-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID122338679
Molecular FormulaC19H19N7O2S
Molecular Weight409.48 g/mol
Exact Mass409.13
IUPAC Name4-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1nc(N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc(-n2ccnc2)n1
InChIInChI=1S/C19H19N7O2S/c1-15-22-18(12-19(23-15)25-7-6-21-14-25)24-8-10-26(11-9-24)29(27,28)17-4-2-16(13-20)3-5-17/h2-7,12,14H,8-11H2,1H3
InChIKeyNCDXWCPWLLNTGF-UHFFFAOYSA-N
XLogP1.35
TPSA108.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 122337914
4-imidazol-1-yl-6-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]-2-methylpyrimidine
CID 56700230
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-imidazol-1-yl-2-methylpyrimidine
CID 56699356
4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-imidazol-1-yl-2-methylpyrimidine
CID 56700392
4-imidazol-1-yl-2-methyl-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine
CID 56700168
4-imidazol-1-yl-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 56700031
4-[4-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-oxazole
CID 122338409
4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 122340632
4-[6-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-2-methylpyrimidin-4-yl]morpholine
CID 122340961
4-[2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]morpholine
CID 46268045
3-[4-(benzenesulfonyl)piperazin-1-yl]-6-imidazol-1-ylpyridazine
CID 90539599
2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 46268139

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile (CID 122338679) is 4-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile is Cc1nc(N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc(-n2ccnc2)n1.
What is the InChIKey of 4-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is NCDXWCPWLLNTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O2S/c1-15-22-18(12-19(23-15)25-7-6-21-14-25)24-8-10-26(11-9-24)29(27,28)17-4-2-16(13-20)3-5-17/h2-7,12,14H,8-11H2,1H3.
What are the key properties of 4-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile?
4-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 409.48 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 122338679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).