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

C13H17F3N4O2S — CID 155280273

IUPAC1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESCS(=O)c1ncc(C(F)(F)F)c(NCCCN2CCCC2=O)n1
InChIInChI=1S/C13H17F3N4O2S/c1-23(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)
InChIKeyMPWCYDGSOGJARL-UHFFFAOYSA-N
MW350.37 g/mol
LogP1.66
Rot. Bonds6

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

1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 155280273) has the molecular formula C13H17F3N4O2S and a molecular weight of 350.37 g/mol. Its IUPAC name is 1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
PubChem CID155280273
Molecular FormulaC13H17F3N4O2S
Molecular Weight350.37 g/mol
Exact Mass350.10
IUPAC Name1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESCS(=O)c1ncc(C(F)(F)F)c(NCCCN2CCCC2=O)n1
InChIInChI=1S/C13H17F3N4O2S/c1-23(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)
InChIKeyMPWCYDGSOGJARL-UHFFFAOYSA-N
XLogP1.66
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.66
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (CID 155280273) is 1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is CS(=O)c1ncc(C(F)(F)F)c(NCCCN2CCCC2=O)n1.
What is the InChIKey of 1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is MPWCYDGSOGJARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O2S/c1-23(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-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 350.37 g/mol, XLogP of 1.66, 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]pyrrolidin-2-one is sourced from PubChem (CID 155280273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).