1,3,6-trimethyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylpyrimidine-2,4-dione

C18H21F3N4O4S — CID 5310251

IUPAC1,3,6-trimethyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylpyrimidine-2,4-dione
SMILESCc1c(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C18H21F3N4O4S/c1-12-15(16(26)23(3)17(27)22(12)2)30(28,29)25-9-7-24(8-10-25)14-6-4-5-13(11-14)18(19,20)21/h4-6,11H,7-10H2,1-3H3
InChIKeyDUOQCLHDLZEAPO-UHFFFAOYSA-N
MW446.45 g/mol
LogP0.92
Rot. Bonds3

About 1,3,6-trimethyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylpyrimidine-2,4-dione

1,3,6-trimethyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylpyrimidine-2,4-dione (PubChem CID 5310251) has the molecular formula C18H21F3N4O4S and a molecular weight of 446.45 g/mol. Its IUPAC name is 1,3,6-trimethyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3,6-trimethyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylpyrimidine-2,4-dione
PubChem CID5310251
Molecular FormulaC18H21F3N4O4S
Molecular Weight446.45 g/mol
Exact Mass446.12
IUPAC Name1,3,6-trimethyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylpyrimidine-2,4-dione
SMILESCc1c(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C18H21F3N4O4S/c1-12-15(16(26)23(3)17(27)22(12)2)30(28,29)25-9-7-24(8-10-25)14-6-4-5-13(11-14)18(19,20)21/h4-6,11H,7-10H2,1-3H3
InChIKeyDUOQCLHDLZEAPO-UHFFFAOYSA-N
XLogP0.92
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3,6-trimethyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylpyrimidine-2,4-dione?
The IUPAC name of 1,3,6-trimethyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylpyrimidine-2,4-dione (CID 5310251) is 1,3,6-trimethyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylpyrimidine-2,4-dione.
What is the SMILES notation for 1,3,6-trimethyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylpyrimidine-2,4-dione?
The canonical SMILES for 1,3,6-trimethyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylpyrimidine-2,4-dione is Cc1c(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)n(C)c(=O)n1C.
What is the InChIKey of 1,3,6-trimethyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylpyrimidine-2,4-dione?
The InChIKey is DUOQCLHDLZEAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O4S/c1-12-15(16(26)23(3)17(27)22(12)2)30(28,29)25-9-7-24(8-10-25)14-6-4-5-13(11-14)18(19,20)21/h4-6,11H,7-10H2,1-3H3.
What are the key properties of 1,3,6-trimethyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylpyrimidine-2,4-dione?
1,3,6-trimethyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylpyrimidine-2,4-dione has a molecular weight of 446.45 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-trimethyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylpyrimidine-2,4-dione is sourced from PubChem (CID 5310251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).