4-(2-methylimidazol-1-yl)-6-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrimidine

C21H24N6O2S — CID 122338878

IUPAC4-(2-methylimidazol-1-yl)-6-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrimidine
SMILESCc1ccc(/C=C/S(=O)(=O)N2CCN(c3cc(-n4ccnc4C)ncn3)CC2)cc1
InChIInChI=1S/C21H24N6O2S/c1-17-3-5-19(6-4-17)7-14-30(28,29)26-12-10-25(11-13-26)20-15-21(24-16-23-20)27-9-8-22-18(27)2/h3-9,14-16H,10-13H2,1-2H3/b14-7+
InChIKeyAYYNIBXNSLTNCA-VGOFMYFVSA-N
MW424.53 g/mol
LogP2.40
Rot. Bonds5

About 4-(2-methylimidazol-1-yl)-6-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrimidine

4-(2-methylimidazol-1-yl)-6-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrimidine (PubChem CID 122338878) has the molecular formula C21H24N6O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is 4-(2-methylimidazol-1-yl)-6-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-(2-methylimidazol-1-yl)-6-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrimidine
PubChem CID122338878
Molecular FormulaC21H24N6O2S
Molecular Weight424.53 g/mol
Exact Mass424.17
IUPAC Name4-(2-methylimidazol-1-yl)-6-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrimidine
SMILESCc1ccc(/C=C/S(=O)(=O)N2CCN(c3cc(-n4ccnc4C)ncn3)CC2)cc1
InChIInChI=1S/C21H24N6O2S/c1-17-3-5-19(6-4-17)7-14-30(28,29)26-12-10-25(11-13-26)20-15-21(24-16-23-20)27-9-8-22-18(27)2/h3-9,14-16H,10-13H2,1-2H3/b14-7+
InChIKeyAYYNIBXNSLTNCA-VGOFMYFVSA-N
XLogP2.40
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-cyclopropylsulfonylpiperazin-1-yl)-6-(2-methylimidazol-1-yl)pyrimidine
CID 122338868
4-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]-6-(2-methylimidazol-1-yl)pyrimidine
CID 122338905
4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(2-methylimidazol-1-yl)pyrimidine
CID 56699534
4-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]-6-(2-methylimidazol-1-yl)pyrimidine
CID 122338861
N,N,2-trimethyl-6-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrimidin-4-amine
CID 122340410
4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 122338122
3-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine
CID 90490687
4-(2-methylimidazol-1-yl)-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 121074092
3-(2-methylimidazol-1-yl)-6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 90539689
6-[4-[2-(4-methylphenyl)ethenylsulfonyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 71961435
4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methylimidazol-1-yl)pyrimidine
CID 154829213
N-[5-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide
CID 122338917

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylimidazol-1-yl)-6-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrimidine?
The IUPAC name of 4-(2-methylimidazol-1-yl)-6-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrimidine (CID 122338878) is 4-(2-methylimidazol-1-yl)-6-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-(2-methylimidazol-1-yl)-6-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 4-(2-methylimidazol-1-yl)-6-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrimidine is Cc1ccc(/C=C/S(=O)(=O)N2CCN(c3cc(-n4ccnc4C)ncn3)CC2)cc1.
What is the InChIKey of 4-(2-methylimidazol-1-yl)-6-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrimidine?
The InChIKey is AYYNIBXNSLTNCA-VGOFMYFVSA-N. The full InChI is InChI=1S/C21H24N6O2S/c1-17-3-5-19(6-4-17)7-14-30(28,29)26-12-10-25(11-13-26)20-15-21(24-16-23-20)27-9-8-22-18(27)2/h3-9,14-16H,10-13H2,1-2H3/b14-7+.
What are the key properties of 4-(2-methylimidazol-1-yl)-6-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrimidine?
4-(2-methylimidazol-1-yl)-6-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrimidine has a molecular weight of 424.53 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylimidazol-1-yl)-6-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 122338878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).