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

C13H17F3N4O2S — CID 155280227

IUPAC3-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
SMILESCSc1ncc(C(F)(F)F)c(NCCCN2CCCOC2=O)n1
InChIInChI=1S/C13H17F3N4O2S/c1-23-11-18-8-9(13(14,15)16)10(19-11)17-4-2-5-20-6-3-7-22-12(20)21/h8H,2-7H2,1H3,(H,17,18,19)
InChIKeyZRSZXGMVGXSHBS-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.86
Rot. Bonds6

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

3-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (PubChem CID 155280227) has the molecular formula C13H17F3N4O2S and a molecular weight of 350.37 g/mol. Its IUPAC name is 3-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
PubChem CID155280227
Molecular FormulaC13H17F3N4O2S
Molecular Weight350.37 g/mol
Exact Mass350.10
IUPAC Name3-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
SMILESCSc1ncc(C(F)(F)F)c(NCCCN2CCCOC2=O)n1
InChIInChI=1S/C13H17F3N4O2S/c1-23-11-18-8-9(13(14,15)16)10(19-11)17-4-2-5-20-6-3-7-22-12(20)21/h8H,2-7H2,1H3,(H,17,18,19)
InChIKeyZRSZXGMVGXSHBS-UHFFFAOYSA-N
XLogP2.86
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?
The IUPAC name of 3-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (CID 155280227) is 3-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?
The canonical SMILES for 3-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is CSc1ncc(C(F)(F)F)c(NCCCN2CCCOC2=O)n1.
What is the InChIKey of 3-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?
The InChIKey is ZRSZXGMVGXSHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O2S/c1-23-11-18-8-9(13(14,15)16)10(19-11)17-4-2-5-20-6-3-7-22-12(20)21/h8H,2-7H2,1H3,(H,17,18,19).
What are the key properties of 3-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?
3-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one has a molecular weight of 350.37 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 155280227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).