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

C14H19F3N4O4S — CID 155269726

IUPAC4-[3-[[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
SMILESCS(=O)(=O)c1ncc(C(F)(F)F)c(NCCCN2CCOCCC2=O)n1
InChIInChI=1S/C14H19F3N4O4S/c1-26(23,24)13-19-9-10(14(15,16)17)12(20-13)18-4-2-5-21-6-8-25-7-3-11(21)22/h9H,2-8H2,1H3,(H,18,19,20)
InChIKeyOHTCPIUEZFTQLX-UHFFFAOYSA-N
MW396.39 g/mol
LogP0.95
Rot. Bonds6

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

4-[3-[[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (PubChem CID 155269726) has the molecular formula C14H19F3N4O4S and a molecular weight of 396.39 g/mol. Its IUPAC name is 4-[3-[[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

Molecular Properties

Compound Name4-[3-[[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
PubChem CID155269726
Molecular FormulaC14H19F3N4O4S
Molecular Weight396.39 g/mol
Exact Mass396.11
IUPAC Name4-[3-[[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
SMILESCS(=O)(=O)c1ncc(C(F)(F)F)c(NCCCN2CCOCCC2=O)n1
InChIInChI=1S/C14H19F3N4O4S/c1-26(23,24)13-19-9-10(14(15,16)17)12(20-13)18-4-2-5-21-6-8-25-7-3-11(21)22/h9H,2-8H2,1H3,(H,18,19,20)
InChIKeyOHTCPIUEZFTQLX-UHFFFAOYSA-N
XLogP0.95
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The IUPAC name of 4-[3-[[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (CID 155269726) is 4-[3-[[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.
What is the SMILES notation for 4-[3-[[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The canonical SMILES for 4-[3-[[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is CS(=O)(=O)c1ncc(C(F)(F)F)c(NCCCN2CCOCCC2=O)n1.
What is the InChIKey of 4-[3-[[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The InChIKey is OHTCPIUEZFTQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O4S/c1-26(23,24)13-19-9-10(14(15,16)17)12(20-13)18-4-2-5-21-6-8-25-7-3-11(21)22/h9H,2-8H2,1H3,(H,18,19,20).
What are the key properties of 4-[3-[[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
4-[3-[[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one has a molecular weight of 396.39 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 155269726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).