4-methyl-2-[4-(trifluoromethyl)phenyl]-6-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine

C25H27F3N4O2S — CID 46131996

IUPAC4-methyl-2-[4-(trifluoromethyl)phenyl]-6-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(c3cc(C)nc(-c4ccc(C(F)(F)F)cc4)n3)CC2)c(C)c1
InChIInChI=1S/C25H27F3N4O2S/c1-16-13-17(2)23(18(3)14-16)35(33,34)32-11-9-31(10-12-32)22-15-19(4)29-24(30-22)20-5-7-21(8-6-20)25(26,27)28/h5-8,13-15H,9-12H2,1-4H3
InChIKeyQCSOXLJYUYHOGQ-UHFFFAOYSA-N
MW504.58 g/mol
LogP4.91
Rot. Bonds4

About 4-methyl-2-[4-(trifluoromethyl)phenyl]-6-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine

4-methyl-2-[4-(trifluoromethyl)phenyl]-6-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine (PubChem CID 46131996) has the molecular formula C25H27F3N4O2S and a molecular weight of 504.58 g/mol. Its IUPAC name is 4-methyl-2-[4-(trifluoromethyl)phenyl]-6-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-methyl-2-[4-(trifluoromethyl)phenyl]-6-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine
PubChem CID46131996
Molecular FormulaC25H27F3N4O2S
Molecular Weight504.58 g/mol
Exact Mass504.18
IUPAC Name4-methyl-2-[4-(trifluoromethyl)phenyl]-6-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(c3cc(C)nc(-c4ccc(C(F)(F)F)cc4)n3)CC2)c(C)c1
InChIInChI=1S/C25H27F3N4O2S/c1-16-13-17(2)23(18(3)14-16)35(33,34)32-11-9-31(10-12-32)22-15-19(4)29-24(30-22)20-5-7-21(8-6-20)25(26,27)28/h5-8,13-15H,9-12H2,1-4H3
InChIKeyQCSOXLJYUYHOGQ-UHFFFAOYSA-N
XLogP4.91
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-(trifluoromethyl)phenyl]-6-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine?
The IUPAC name of 4-methyl-2-[4-(trifluoromethyl)phenyl]-6-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine (CID 46131996) is 4-methyl-2-[4-(trifluoromethyl)phenyl]-6-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-methyl-2-[4-(trifluoromethyl)phenyl]-6-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 4-methyl-2-[4-(trifluoromethyl)phenyl]-6-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine is Cc1cc(C)c(S(=O)(=O)N2CCN(c3cc(C)nc(-c4ccc(C(F)(F)F)cc4)n3)CC2)c(C)c1.
What is the InChIKey of 4-methyl-2-[4-(trifluoromethyl)phenyl]-6-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine?
The InChIKey is QCSOXLJYUYHOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O2S/c1-16-13-17(2)23(18(3)14-16)35(33,34)32-11-9-31(10-12-32)22-15-19(4)29-24(30-22)20-5-7-21(8-6-20)25(26,27)28/h5-8,13-15H,9-12H2,1-4H3.
What are the key properties of 4-methyl-2-[4-(trifluoromethyl)phenyl]-6-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine?
4-methyl-2-[4-(trifluoromethyl)phenyl]-6-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine has a molecular weight of 504.58 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-(trifluoromethyl)phenyl]-6-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 46131996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).