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

C13H17F3N4O3S — CID 155280232

IUPAC3-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
SMILESCS(=O)c1ncc(C(F)(F)F)c(NCCCN2CCCOC2=O)n1
InChIInChI=1S/C13H17F3N4O3S/c1-24(22)11-18-8-9(13(14,15)16)10(19-11)17-4-2-5-20-6-3-7-23-12(20)21/h8H,2-7H2,1H3,(H,17,18,19)
InChIKeyKLEBXRFKPWLSBS-UHFFFAOYSA-N
MW366.37 g/mol
LogP1.88
Rot. Bonds6

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

3-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (PubChem CID 155280232) has the molecular formula C13H17F3N4O3S and a molecular weight of 366.37 g/mol. Its IUPAC name is 3-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
PubChem CID155280232
Molecular FormulaC13H17F3N4O3S
Molecular Weight366.37 g/mol
Exact Mass366.10
IUPAC Name3-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
SMILESCS(=O)c1ncc(C(F)(F)F)c(NCCCN2CCCOC2=O)n1
InChIInChI=1S/C13H17F3N4O3S/c1-24(22)11-18-8-9(13(14,15)16)10(19-11)17-4-2-5-20-6-3-7-23-12(20)21/h8H,2-7H2,1H3,(H,17,18,19)
InChIKeyKLEBXRFKPWLSBS-UHFFFAOYSA-N
XLogP1.88
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 51.88
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-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?
The IUPAC name of 3-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (CID 155280232) is 3-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?
The canonical SMILES for 3-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is CS(=O)c1ncc(C(F)(F)F)c(NCCCN2CCCOC2=O)n1.
What is the InChIKey of 3-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?
The InChIKey is KLEBXRFKPWLSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O3S/c1-24(22)11-18-8-9(13(14,15)16)10(19-11)17-4-2-5-20-6-3-7-23-12(20)21/h8H,2-7H2,1H3,(H,17,18,19).
What are the key properties of 3-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?
3-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one has a molecular weight of 366.37 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 155280232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).