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

C13H17F3N4O2S — CID 155280283

IUPAC4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one
SMILESCSc1ncc(C(F)(F)F)c(NCCCN2CCOCC2=O)n1
InChIInChI=1S/C13H17F3N4O2S/c1-23-12-18-7-9(13(14,15)16)11(19-12)17-3-2-4-20-5-6-22-8-10(20)21/h7H,2-6,8H2,1H3,(H,17,18,19)
InChIKeyQWGAPJMEKXRBSP-UHFFFAOYSA-N
MW350.37 g/mol
LogP1.88
Rot. Bonds6

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

4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one (PubChem CID 155280283) has the molecular formula C13H17F3N4O2S and a molecular weight of 350.37 g/mol. Its IUPAC name is 4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one.

Molecular Properties

Compound Name4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one
PubChem CID155280283
Molecular FormulaC13H17F3N4O2S
Molecular Weight350.37 g/mol
Exact Mass350.10
IUPAC Name4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one
SMILESCSc1ncc(C(F)(F)F)c(NCCCN2CCOCC2=O)n1
InChIInChI=1S/C13H17F3N4O2S/c1-23-12-18-7-9(13(14,15)16)11(19-12)17-3-2-4-20-5-6-22-8-10(20)21/h7H,2-6,8H2,1H3,(H,17,18,19)
InChIKeyQWGAPJMEKXRBSP-UHFFFAOYSA-N
XLogP1.88
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 ≤ 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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Related Compounds

N-{2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethyl}acetamide
CID 50976549
2-(4-{[2-(ethylthio)-5-pyrimidinyl]methyl}-3-morpholinyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 56888044
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
1-[2-[[[2-Amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]morpholin-4-yl]-2-methylpropan-1-one
CID 141126367
6-[[[2-Amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]morpholin-3-one
CID 141126372
1-[2-[[[2-Amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]morpholin-4-yl]propan-1-one
CID 141126379
tert-butyl (2R)-2-[[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate
CID 153525866
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
1-[3-[[2-Methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 155269792

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one?
The IUPAC name of 4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one (CID 155280283) is 4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one.
What is the SMILES notation for 4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one?
The canonical SMILES for 4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one is CSc1ncc(C(F)(F)F)c(NCCCN2CCOCC2=O)n1.
What is the InChIKey of 4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one?
The InChIKey is QWGAPJMEKXRBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O2S/c1-23-12-18-7-9(13(14,15)16)11(19-12)17-3-2-4-20-5-6-22-8-10(20)21/h7H,2-6,8H2,1H3,(H,17,18,19).
What are the key properties of 4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one?
4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one has a molecular weight of 350.37 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 4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one is sourced from PubChem (CID 155280283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).