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

C17H19F3N4O4S — CID 5179124

IUPAC4,6-dimethoxy-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
SMILESCOc1cc(OC)nc(N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C17H19F3N4O4S/c1-27-14-11-15(28-2)22-16(21-14)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
InChIKeyDRQQRTGBQOUGFK-UHFFFAOYSA-N
MW432.42 g/mol
LogP2.02
Rot. Bonds5

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

4,6-dimethoxy-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine (PubChem CID 5179124) has the molecular formula C17H19F3N4O4S and a molecular weight of 432.42 g/mol. Its IUPAC name is 4,6-dimethoxy-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4,6-dimethoxy-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
PubChem CID5179124
Molecular FormulaC17H19F3N4O4S
Molecular Weight432.42 g/mol
Exact Mass432.11
IUPAC Name4,6-dimethoxy-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
SMILESCOc1cc(OC)nc(N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C17H19F3N4O4S/c1-27-14-11-15(28-2)22-16(21-14)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
InChIKeyDRQQRTGBQOUGFK-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 4,6-dimethoxy-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine?
The IUPAC name of 4,6-dimethoxy-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine (CID 5179124) is 4,6-dimethoxy-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 4,6-dimethoxy-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 4,6-dimethoxy-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine is COc1cc(OC)nc(N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of 4,6-dimethoxy-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine?
The InChIKey is DRQQRTGBQOUGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O4S/c1-27-14-11-15(28-2)22-16(21-14)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 4,6-dimethoxy-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine?
4,6-dimethoxy-2-[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 4,6-dimethoxy-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 5179124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).