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

C13H17F3N4OS — CID 155280295

IUPAC1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESCSc1ncc(C(F)(F)F)c(NCCCN2CCCC2=O)n1
InChIInChI=1S/C13H17F3N4OS/c1-22-12-18-8-9(13(14,15)16)11(19-12)17-5-3-7-20-6-2-4-10(20)21/h8H,2-7H2,1H3,(H,17,18,19)
InChIKeyZIFWVILKCVWPOP-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.64
Rot. Bonds6

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

1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 155280295) has the molecular formula C13H17F3N4OS and a molecular weight of 334.37 g/mol. Its IUPAC name is 1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
PubChem CID155280295
Molecular FormulaC13H17F3N4OS
Molecular Weight334.37 g/mol
Exact Mass334.11
IUPAC Name1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESCSc1ncc(C(F)(F)F)c(NCCCN2CCCC2=O)n1
InChIInChI=1S/C13H17F3N4OS/c1-22-12-18-8-9(13(14,15)16)11(19-12)17-5-3-7-20-6-2-4-10(20)21/h8H,2-7H2,1H3,(H,17,18,19)
InChIKeyZIFWVILKCVWPOP-UHFFFAOYSA-N
XLogP2.64
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.64
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}pyrrolidin-3-yl)acetamide
CID 77096878
N-(1-methylpyrrolidin-3-yl)-2-(methylthio)pyrimidine-5-carboxamide
CID 91779180
4-amino-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
CID 142557253
1-[3-[[2-Methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 155269792
1-[3-[[2-Methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one
CID 155270535
1-[3-[[2-Methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one
CID 155280229
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
3,3-Dimethyl-1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-2-one
CID 155283080
3,3-Dimethyl-1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-2-one
CID 155283083
1-[3-[[2-[(S)-methylsulfinyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one
CID 155287967
4-methyl-N-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-propylhexanamide
CID 155299367

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (CID 155280295) is 1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is CSc1ncc(C(F)(F)F)c(NCCCN2CCCC2=O)n1.
What is the InChIKey of 1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is ZIFWVILKCVWPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4OS/c1-22-12-18-8-9(13(14,15)16)11(19-12)17-5-3-7-20-6-2-4-10(20)21/h8H,2-7H2,1H3,(H,17,18,19).
What are the key properties of 1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 334.37 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 155280295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).