2,4-dimethoxy-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine

C17H19F3N4O4S — CID 42154902

IUPAC2,4-dimethoxy-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
SMILESCOc1cc(N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)nc(OC)n1
InChIInChI=1S/C17H19F3N4O4S/c1-27-15-11-14(21-16(22-15)28-2)23-6-8-24(9-7-23)29(25,26)13-5-3-4-12(10-13)17(18,19)20/h3-5,10-11H,6-9H2,1-2H3
InChIKeyYHYWNHRVQYHGEI-UHFFFAOYSA-N
MW432.42 g/mol
LogP2.02
Rot. Bonds5

About 2,4-dimethoxy-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine

2,4-dimethoxy-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine (PubChem CID 42154902) has the molecular formula C17H19F3N4O4S and a molecular weight of 432.42 g/mol. Its IUPAC name is 2,4-dimethoxy-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2,4-dimethoxy-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
PubChem CID42154902
Molecular FormulaC17H19F3N4O4S
Molecular Weight432.42 g/mol
Exact Mass432.11
IUPAC Name2,4-dimethoxy-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
SMILESCOc1cc(N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)nc(OC)n1
InChIInChI=1S/C17H19F3N4O4S/c1-27-15-11-14(21-16(22-15)28-2)23-6-8-24(9-7-23)29(25,26)13-5-3-4-12(10-13)17(18,19)20/h3-5,10-11H,6-9H2,1-2H3
InChIKeyYHYWNHRVQYHGEI-UHFFFAOYSA-N
XLogP2.02
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine?
The IUPAC name of 2,4-dimethoxy-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine (CID 42154902) is 2,4-dimethoxy-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 2,4-dimethoxy-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 2,4-dimethoxy-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine is COc1cc(N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)nc(OC)n1.
What is the InChIKey of 2,4-dimethoxy-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine?
The InChIKey is YHYWNHRVQYHGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O4S/c1-27-15-11-14(21-16(22-15)28-2)23-6-8-24(9-7-23)29(25,26)13-5-3-4-12(10-13)17(18,19)20/h3-5,10-11H,6-9H2,1-2H3.
What are the key properties of 2,4-dimethoxy-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine?
2,4-dimethoxy-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine has a molecular weight of 432.42 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 42154902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).