1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one

C14H19F3N4O2S — CID 155269792

IUPAC1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
SMILESCS(=O)c1ncc(C(F)(F)F)c(NCCCN2CCCCC2=O)n1
InChIInChI=1S/C14H19F3N4O2S/c1-24(23)13-19-9-10(14(15,16)17)12(20-13)18-6-4-8-21-7-3-2-5-11(21)22/h9H,2-8H2,1H3,(H,18,19,20)
InChIKeyVKWTWXMHKGNWOI-UHFFFAOYSA-N
MW364.39 g/mol
LogP2.05
Rot. Bonds6

About 1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one

1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one (PubChem CID 155269792) has the molecular formula C14H19F3N4O2S and a molecular weight of 364.39 g/mol. Its IUPAC name is 1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
PubChem CID155269792
Molecular FormulaC14H19F3N4O2S
Molecular Weight364.39 g/mol
Exact Mass364.12
IUPAC Name1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
SMILESCS(=O)c1ncc(C(F)(F)F)c(NCCCN2CCCCC2=O)n1
InChIInChI=1S/C14H19F3N4O2S/c1-24(23)13-19-9-10(14(15,16)17)12(20-13)18-6-4-8-21-7-3-2-5-11(21)22/h9H,2-8H2,1H3,(H,18,19,20)
InChIKeyVKWTWXMHKGNWOI-UHFFFAOYSA-N
XLogP2.05
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1-{[2-(methylthio)pyrimidin-5-yl]methyl}piperidin-3-yl)acetamide
CID 77098316
2-[[2-Methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 69494438
cis-(1S,2R)-2-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 69494439
trans-(1S,2S)-2-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 90716989
1-[3-[[2-Methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one
CID 155270535
3-[3-[[2-Methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
CID 155280227
1-[3-[[2-Methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one
CID 155280229
3-[3-[[2-Methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
CID 155280232
1-[3-[[2-Methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 155280271
1-[3-[[2-Methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 155280273
4-[3-[[2-Methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one
CID 155280283
1-[3-[[2-Methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 155280295

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?
The IUPAC name of 1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one (CID 155269792) is 1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one.
What is the SMILES notation for 1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?
The canonical SMILES for 1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one is CS(=O)c1ncc(C(F)(F)F)c(NCCCN2CCCCC2=O)n1.
What is the InChIKey of 1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?
The InChIKey is VKWTWXMHKGNWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O2S/c1-24(23)13-19-9-10(14(15,16)17)12(20-13)18-6-4-8-21-7-3-2-5-11(21)22/h9H,2-8H2,1H3,(H,18,19,20).
What are the key properties of 1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?
1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one has a molecular weight of 364.39 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one is sourced from PubChem (CID 155269792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).