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2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

C17H16ClF3N4O2S — CID 136797586

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H16ClF3N4O2S/c18-11-2-1-3-12(8-11)24-4-6-25(7-5-24)15(27)10-28-16-22-13(17(19,20)21)9-14(26)23-16/h1-3,8-9H,4-7,10H2,(H,22,23,26)
InChIKeyALHXZYUGQJUFGT-UHFFFAOYSA-N
MW432.86 g/mol
LogP2.88
Rot. Bonds4

About 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136797586) has the molecular formula C17H16ClF3N4O2S and a molecular weight of 432.86 g/mol. Its IUPAC name is 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136797586
Molecular FormulaC17H16ClF3N4O2S
Molecular Weight432.86 g/mol
Exact Mass432.06
IUPAC Name2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H16ClF3N4O2S/c18-11-2-1-3-12(8-11)24-4-6-25(7-5-24)15(27)10-28-16-22-13(17(19,20)21)9-14(26)23-16/h1-3,8-9H,4-7,10H2,(H,22,23,26)
InChIKeyALHXZYUGQJUFGT-UHFFFAOYSA-N
XLogP2.88
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136797586) is 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is ALHXZYUGQJUFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N4O2S/c18-11-2-1-3-12(8-11)24-4-6-25(7-5-24)15(27)10-28-16-22-13(17(19,20)21)9-14(26)23-16/h1-3,8-9H,4-7,10H2,(H,22,23,26).
What are the key properties of 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 432.86 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136797586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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