2-[2-oxo-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]ethyl]sulfanylacetate

C11H12F3N4O3S- — CID 7176606

IUPAC2-[2-oxo-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]ethyl]sulfanylacetate
SMILESO=C([O-])CSCC(=O)NCCNc1nccc(C(F)(F)F)n1
InChIInChI=1S/C11H13F3N4O3S/c12-11(13,14)7-1-2-16-10(18-7)17-4-3-15-8(19)5-22-6-9(20)21/h1-2H,3-6H2,(H,15,19)(H,20,21)(H,16,17,18)/p-1
InChIKeyFJLAYBCKGVFHHE-UHFFFAOYSA-M
MW337.30 g/mol
LogP-0.49
Rot. Bonds8

About 2-[2-oxo-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]ethyl]sulfanylacetate

2-[2-oxo-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]ethyl]sulfanylacetate (PubChem CID 7176606) has the molecular formula C11H12F3N4O3S- and a molecular weight of 337.30 g/mol. Its IUPAC name is 2-[2-oxo-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]ethyl]sulfanylacetate.

Molecular Properties

Compound Name2-[2-oxo-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]ethyl]sulfanylacetate
PubChem CID7176606
Molecular FormulaC11H12F3N4O3S-
Molecular Weight337.30 g/mol
Exact Mass337.06
IUPAC Name2-[2-oxo-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]ethyl]sulfanylacetate
SMILESO=C([O-])CSCC(=O)NCCNc1nccc(C(F)(F)F)n1
InChIInChI=1S/C11H13F3N4O3S/c12-11(13,14)7-1-2-16-10(18-7)17-4-3-15-8(19)5-22-6-9(20)21/h1-2H,3-6H2,(H,15,19)(H,20,21)(H,16,17,18)/p-1
InChIKeyFJLAYBCKGVFHHE-UHFFFAOYSA-M
XLogP-0.49
TPSA107.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-2-(4-methylpyrimidin-2-yl)sulfanylacetamide
CID 6465408
2-[2-Oxo-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]ethyl]sulfanylacetic acid
CID 2795920
2-[2-Oxo-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]ethyl]sulfanylacetic acid
CID 2810828
N-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 18158504
N-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]acetamide
CID 172435050
N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]cyclopropanecarboxamide
CID 2795995
2-(methylamino)-N-((2-methylpyrimidin-4-yl)methyl)propanamide; trifluoroacetic acid
CID 165896858
N-methyl-2-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetamide
CID 31536708
N-cyclooctyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 33589657
N-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 45776025
N-cyclohexyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 47019972
methyl (3S)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 96455812

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]ethyl]sulfanylacetate?
The IUPAC name of 2-[2-oxo-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]ethyl]sulfanylacetate (CID 7176606) is 2-[2-oxo-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]ethyl]sulfanylacetate.
What is the SMILES notation for 2-[2-oxo-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]ethyl]sulfanylacetate?
The canonical SMILES for 2-[2-oxo-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]ethyl]sulfanylacetate is O=C([O-])CSCC(=O)NCCNc1nccc(C(F)(F)F)n1.
What is the InChIKey of 2-[2-oxo-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]ethyl]sulfanylacetate?
The InChIKey is FJLAYBCKGVFHHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13F3N4O3S/c12-11(13,14)7-1-2-16-10(18-7)17-4-3-15-8(19)5-22-6-9(20)21/h1-2H,3-6H2,(H,15,19)(H,20,21)(H,16,17,18)/p-1.
What are the key properties of 2-[2-oxo-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]ethyl]sulfanylacetate?
2-[2-oxo-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]ethyl]sulfanylacetate has a molecular weight of 337.30 g/mol, XLogP of -0.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]ethyl]sulfanylacetate is sourced from PubChem (CID 7176606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).