2,4-dimethyl-5-[3-oxo-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]-1H-pyrimidin-6-one

C20H23F3N4O4S — CID 135879222

IUPAC2,4-dimethyl-5-[3-oxo-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]-1H-pyrimidin-6-one
SMILESCc1nc(C)c(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c(=O)[nH]1
InChIInChI=1S/C20H23F3N4O4S/c1-13-15(19(29)25-14(2)24-13)7-8-18(28)26-9-11-27(12-10-26)32(30,31)17-6-4-3-5-16(17)20(21,22)23/h3-6H,7-12H2,1-2H3,(H,24,25,29)
InChIKeyNKLDVSHCZVWCQA-UHFFFAOYSA-N
MW472.49 g/mol
LogP1.87
Rot. Bonds5

About 2,4-dimethyl-5-[3-oxo-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]-1H-pyrimidin-6-one

2,4-dimethyl-5-[3-oxo-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]-1H-pyrimidin-6-one (PubChem CID 135879222) has the molecular formula C20H23F3N4O4S and a molecular weight of 472.49 g/mol. Its IUPAC name is 2,4-dimethyl-5-[3-oxo-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,4-dimethyl-5-[3-oxo-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]-1H-pyrimidin-6-one
PubChem CID135879222
Molecular FormulaC20H23F3N4O4S
Molecular Weight472.49 g/mol
Exact Mass472.14
IUPAC Name2,4-dimethyl-5-[3-oxo-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]-1H-pyrimidin-6-one
SMILESCc1nc(C)c(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c(=O)[nH]1
InChIInChI=1S/C20H23F3N4O4S/c1-13-15(19(29)25-14(2)24-13)7-8-18(28)26-9-11-27(12-10-26)32(30,31)17-6-4-3-5-16(17)20(21,22)23/h3-6H,7-12H2,1-2H3,(H,24,25,29)
InChIKeyNKLDVSHCZVWCQA-UHFFFAOYSA-N
XLogP1.87
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[3-oxo-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]-1H-pyrimidin-6-one?
The IUPAC name of 2,4-dimethyl-5-[3-oxo-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]-1H-pyrimidin-6-one (CID 135879222) is 2,4-dimethyl-5-[3-oxo-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2,4-dimethyl-5-[3-oxo-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2,4-dimethyl-5-[3-oxo-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]-1H-pyrimidin-6-one is Cc1nc(C)c(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c(=O)[nH]1.
What is the InChIKey of 2,4-dimethyl-5-[3-oxo-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]-1H-pyrimidin-6-one?
The InChIKey is NKLDVSHCZVWCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O4S/c1-13-15(19(29)25-14(2)24-13)7-8-18(28)26-9-11-27(12-10-26)32(30,31)17-6-4-3-5-16(17)20(21,22)23/h3-6H,7-12H2,1-2H3,(H,24,25,29).
What are the key properties of 2,4-dimethyl-5-[3-oxo-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]-1H-pyrimidin-6-one?
2,4-dimethyl-5-[3-oxo-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]-1H-pyrimidin-6-one has a molecular weight of 472.49 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[3-oxo-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135879222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).