2-methyl-4-[4-(1-methylimidazol-2-yl)sulfonylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidine

C14H17F3N6O2S — CID 126851336

IUPAC2-methyl-4-[4-(1-methylimidazol-2-yl)sulfonylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidine
SMILESCc1nc(N2CCN(S(=O)(=O)c3nccn3C)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C14H17F3N6O2S/c1-10-19-11(14(15,16)17)9-12(20-10)22-5-7-23(8-6-22)26(24,25)13-18-3-4-21(13)2/h3-4,9H,5-8H2,1-2H3
InChIKeyJXCNNELGDQYXJF-UHFFFAOYSA-N
MW390.39 g/mol
LogP1.05
Rot. Bonds3

About 2-methyl-4-[4-(1-methylimidazol-2-yl)sulfonylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidine

2-methyl-4-[4-(1-methylimidazol-2-yl)sulfonylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidine (PubChem CID 126851336) has the molecular formula C14H17F3N6O2S and a molecular weight of 390.39 g/mol. Its IUPAC name is 2-methyl-4-[4-(1-methylimidazol-2-yl)sulfonylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-methyl-4-[4-(1-methylimidazol-2-yl)sulfonylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidine
PubChem CID126851336
Molecular FormulaC14H17F3N6O2S
Molecular Weight390.39 g/mol
Exact Mass390.11
IUPAC Name2-methyl-4-[4-(1-methylimidazol-2-yl)sulfonylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidine
SMILESCc1nc(N2CCN(S(=O)(=O)c3nccn3C)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C14H17F3N6O2S/c1-10-19-11(14(15,16)17)9-12(20-10)22-5-7-23(8-6-22)26(24,25)13-18-3-4-21(13)2/h3-4,9H,5-8H2,1-2H3
InChIKeyJXCNNELGDQYXJF-UHFFFAOYSA-N
XLogP1.05
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-(1-methylimidazol-2-yl)sulfonylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-methyl-4-[4-(1-methylimidazol-2-yl)sulfonylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidine (CID 126851336) is 2-methyl-4-[4-(1-methylimidazol-2-yl)sulfonylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-methyl-4-[4-(1-methylimidazol-2-yl)sulfonylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-methyl-4-[4-(1-methylimidazol-2-yl)sulfonylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidine is Cc1nc(N2CCN(S(=O)(=O)c3nccn3C)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-methyl-4-[4-(1-methylimidazol-2-yl)sulfonylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidine?
The InChIKey is JXCNNELGDQYXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N6O2S/c1-10-19-11(14(15,16)17)9-12(20-10)22-5-7-23(8-6-22)26(24,25)13-18-3-4-21(13)2/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 2-methyl-4-[4-(1-methylimidazol-2-yl)sulfonylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidine?
2-methyl-4-[4-(1-methylimidazol-2-yl)sulfonylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidine has a molecular weight of 390.39 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(1-methylimidazol-2-yl)sulfonylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 126851336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).