4-(4,5-dimethylimidazol-1-yl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine

C20H21F3N6O2S — CID 122345368

IUPAC4-(4,5-dimethylimidazol-1-yl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
SMILESCc1ncn(-c2cc(N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)ncn2)c1C
InChIInChI=1S/C20H21F3N6O2S/c1-14-15(2)29(13-26-14)19-11-18(24-12-25-19)27-6-8-28(9-7-27)32(30,31)17-5-3-4-16(10-17)20(21,22)23/h3-5,10-13H,6-9H2,1-2H3
InChIKeyNYMOZXXZERIBNV-UHFFFAOYSA-N
MW466.49 g/mol
LogP2.81
Rot. Bonds4

About 4-(4,5-dimethylimidazol-1-yl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine

4-(4,5-dimethylimidazol-1-yl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine (PubChem CID 122345368) has the molecular formula C20H21F3N6O2S and a molecular weight of 466.49 g/mol. Its IUPAC name is 4-(4,5-dimethylimidazol-1-yl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-(4,5-dimethylimidazol-1-yl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
PubChem CID122345368
Molecular FormulaC20H21F3N6O2S
Molecular Weight466.49 g/mol
Exact Mass466.14
IUPAC Name4-(4,5-dimethylimidazol-1-yl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
SMILESCc1ncn(-c2cc(N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)ncn2)c1C
InChIInChI=1S/C20H21F3N6O2S/c1-14-15(2)29(13-26-14)19-11-18(24-12-25-19)27-6-8-28(9-7-27)32(30,31)17-5-3-4-16(10-17)20(21,22)23/h3-5,10-13H,6-9H2,1-2H3
InChIKeyNYMOZXXZERIBNV-UHFFFAOYSA-N
XLogP2.81
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4,5-dimethylimidazol-1-yl)-6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 56921858
4-(4,5-dimethylimidazol-1-yl)-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 122345643
4-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)pyrimidine
CID 122345617
4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 56921466
4-(4,5-dimethylimidazol-1-yl)-6-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrimidine
CID 122345564
4-(4,5-dimethylimidazol-1-yl)-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 122345592
4-(4-fluorophenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 121107500
4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxy-3-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 122345577
4-(4,5-dimethylimidazol-1-yl)-6-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)pyrimidine
CID 122345580
1-(6-methyl-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3836694
4-(4-ethoxyphenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 121107413
5-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 122345585

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethylimidazol-1-yl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine?
The IUPAC name of 4-(4,5-dimethylimidazol-1-yl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine (CID 122345368) is 4-(4,5-dimethylimidazol-1-yl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-(4,5-dimethylimidazol-1-yl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 4-(4,5-dimethylimidazol-1-yl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine is Cc1ncn(-c2cc(N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)ncn2)c1C.
What is the InChIKey of 4-(4,5-dimethylimidazol-1-yl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine?
The InChIKey is NYMOZXXZERIBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O2S/c1-14-15(2)29(13-26-14)19-11-18(24-12-25-19)27-6-8-28(9-7-27)32(30,31)17-5-3-4-16(10-17)20(21,22)23/h3-5,10-13H,6-9H2,1-2H3.
What are the key properties of 4-(4,5-dimethylimidazol-1-yl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine?
4-(4,5-dimethylimidazol-1-yl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine has a molecular weight of 466.49 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethylimidazol-1-yl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 122345368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).