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

C14H19F3N4O2S — CID 155280291

IUPAC4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
SMILESCSc1ncc(C(F)(F)F)c(NCCCN2CCCOCC2=O)n1
InChIInChI=1S/C14H19F3N4O2S/c1-24-13-19-8-10(14(15,16)17)12(20-13)18-4-2-5-21-6-3-7-23-9-11(21)22/h8H,2-7,9H2,1H3,(H,18,19,20)
InChIKeyAPLLGWWZFNYNPP-UHFFFAOYSA-N
MW364.39 g/mol
LogP2.27
Rot. Bonds6

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

4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (PubChem CID 155280291) has the molecular formula C14H19F3N4O2S and a molecular weight of 364.39 g/mol. Its IUPAC name is 4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.

Molecular Properties

Compound Name4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
PubChem CID155280291
Molecular FormulaC14H19F3N4O2S
Molecular Weight364.39 g/mol
Exact Mass364.12
IUPAC Name4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
SMILESCSc1ncc(C(F)(F)F)c(NCCCN2CCCOCC2=O)n1
InChIInChI=1S/C14H19F3N4O2S/c1-24-13-19-8-10(14(15,16)17)12(20-13)18-4-2-5-21-6-3-7-23-9-11(21)22/h8H,2-7,9H2,1H3,(H,18,19,20)
InChIKeyAPLLGWWZFNYNPP-UHFFFAOYSA-N
XLogP2.27
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one with MolForge

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Related Compounds

2-methoxy-N-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylpropyl]acetamide
CID 20208694
1-[2-[[[2-Amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]morpholin-4-yl]ethanone
CID 141126361
6-[[[2-Amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]morpholin-3-one
CID 141126372
4-(3-((2-(Methylthio)-5-(trifluoromethyl)pyrimidin-4-yl)amino)propyl)-1,4-oxazepan-5-one
CID 155269670
4-(3-((2-(Methylsulfinyl)-5-(trifluoromethyl)pyrimidin-4-yl)amino)propyl)-1,4-oxazepan-5-one
CID 155269679
4-[3-[[2-Methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155269726
4-[3-[[2-[[5-Methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
CID 155270473
3-[3-[[2-Methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
CID 155280227
1-[3-[[2-Methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one
CID 155280229
4-[3-[[2-Methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one
CID 155280283
4-[3-[[2-Methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one
CID 155280298
4-[3-[[2-Methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
CID 155280316

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?
The IUPAC name of 4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (CID 155280291) is 4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.
What is the SMILES notation for 4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?
The canonical SMILES for 4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is CSc1ncc(C(F)(F)F)c(NCCCN2CCCOCC2=O)n1.
What is the InChIKey of 4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?
The InChIKey is APLLGWWZFNYNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O2S/c1-24-13-19-8-10(14(15,16)17)12(20-13)18-4-2-5-21-6-3-7-23-9-11(21)22/h8H,2-7,9H2,1H3,(H,18,19,20).
What are the key properties of 4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?
4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one has a molecular weight of 364.39 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is sourced from PubChem (CID 155280291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).