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

C14H19F3N4O3S — CID 155280316

IUPAC4-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
SMILESCS(=O)c1ncc(C(F)(F)F)c(NCCCN2CCCOCC2=O)n1
InChIInChI=1S/C14H19F3N4O3S/c1-25(23)13-19-8-10(14(15,16)17)12(20-13)18-4-2-5-21-6-3-7-24-9-11(21)22/h8H,2-7,9H2,1H3,(H,18,19,20)
InChIKeyULBLWDDWPONTIN-UHFFFAOYSA-N
MW380.39 g/mol
LogP1.28
Rot. Bonds6

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

4-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (PubChem CID 155280316) has the molecular formula C14H19F3N4O3S and a molecular weight of 380.39 g/mol. Its IUPAC name is 4-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.

Molecular Properties

Compound Name4-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
PubChem CID155280316
Molecular FormulaC14H19F3N4O3S
Molecular Weight380.39 g/mol
Exact Mass380.11
IUPAC Name4-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
SMILESCS(=O)c1ncc(C(F)(F)F)c(NCCCN2CCCOCC2=O)n1
InChIInChI=1S/C14H19F3N4O3S/c1-25(23)13-19-8-10(14(15,16)17)12(20-13)18-4-2-5-21-6-3-7-24-9-11(21)22/h8H,2-7,9H2,1H3,(H,18,19,20)
InChIKeyULBLWDDWPONTIN-UHFFFAOYSA-N
XLogP1.28
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 51.28
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 4-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?
The IUPAC name of 4-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (CID 155280316) is 4-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.
What is the SMILES notation for 4-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?
The canonical SMILES for 4-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is CS(=O)c1ncc(C(F)(F)F)c(NCCCN2CCCOCC2=O)n1.
What is the InChIKey of 4-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?
The InChIKey is ULBLWDDWPONTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O3S/c1-25(23)13-19-8-10(14(15,16)17)12(20-13)18-4-2-5-21-6-3-7-24-9-11(21)22/h8H,2-7,9H2,1H3,(H,18,19,20).
What are the key properties of 4-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?
4-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one has a molecular weight of 380.39 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is sourced from PubChem (CID 155280316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).