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

C11H13F3N4O3S — CID 2795920

IUPAC2-[2-oxo-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]ethyl]sulfanylacetic acid
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)
InChIKeyFJLAYBCKGVFHHE-UHFFFAOYSA-N
MW338.31 g/mol
LogP0.84
Rot. Bonds8

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

2-[2-oxo-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]ethyl]sulfanylacetic acid (PubChem CID 2795920) has the molecular formula C11H13F3N4O3S and a molecular weight of 338.31 g/mol. Its IUPAC name is 2-[2-oxo-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]ethyl]sulfanylacetic acid
PubChem CID2795920
Molecular FormulaC11H13F3N4O3S
Molecular Weight338.31 g/mol
Exact Mass338.07
IUPAC Name2-[2-oxo-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]ethyl]sulfanylacetic acid
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)
InChIKeyFJLAYBCKGVFHHE-UHFFFAOYSA-N
XLogP0.84
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-oxo-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]ethyl]sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 45776025
N-[2-[4-(difluoromethyl)pyrimidin-2-yl]ethyl]-3-sulfanylpropanamide
CID 177680643
3-sulfanyl-N-[2-[4-(trifluoromethyl)pyrimidin-2-yl]propan-2-yl]propanamide
CID 177680902
2-{[4-(Trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamide
CID 18158479
2-[[[6-(Trifluoromethyl)pyrimidin-4-yl]amino]methylsulfanyl]acetic acid
CID 54280139
2-[[[4-(Trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylic acid
CID 67090566

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]ethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-oxo-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]ethyl]sulfanylacetic acid (CID 2795920) is 2-[2-oxo-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-oxo-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]ethyl]sulfanylacetic acid 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]sulfanylacetic acid?
The InChIKey is FJLAYBCKGVFHHE-UHFFFAOYSA-N. 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).
What are the key properties of 2-[2-oxo-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]ethyl]sulfanylacetic acid?
2-[2-oxo-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]ethyl]sulfanylacetic acid has a molecular weight of 338.31 g/mol, XLogP of 0.84, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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]sulfanylacetic acid is sourced from PubChem (CID 2795920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).