4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrimidine-5-carboxylic acid

C9H10F3N3O2S — CID 106430029

IUPAC4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CNCCSC(F)(F)F
InChIInChI=1S/C9H10F3N3O2S/c10-9(11,12)18-2-1-13-4-7-6(8(16)17)3-14-5-15-7/h3,5,13H,1-2,4H2,(H,16,17)
InChIKeyVPCYNXZFXXFGPZ-UHFFFAOYSA-N
MW281.26 g/mol
LogP1.52
Rot. Bonds6

About 4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrimidine-5-carboxylic acid

4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrimidine-5-carboxylic acid (PubChem CID 106430029) has the molecular formula C9H10F3N3O2S and a molecular weight of 281.26 g/mol. Its IUPAC name is 4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrimidine-5-carboxylic acid
PubChem CID106430029
Molecular FormulaC9H10F3N3O2S
Molecular Weight281.26 g/mol
Exact Mass281.04
IUPAC Name4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CNCCSC(F)(F)F
InChIInChI=1S/C9H10F3N3O2S/c10-9(11,12)18-2-1-13-4-7-6(8(16)17)3-14-5-15-7/h3,5,13H,1-2,4H2,(H,16,17)
InChIKeyVPCYNXZFXXFGPZ-UHFFFAOYSA-N
XLogP1.52
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrimidine-5-carboxylic acid (CID 106430029) is 4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1CNCCSC(F)(F)F.
What is the InChIKey of 4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrimidine-5-carboxylic acid?
The InChIKey is VPCYNXZFXXFGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2S/c10-9(11,12)18-2-1-13-4-7-6(8(16)17)3-14-5-15-7/h3,5,13H,1-2,4H2,(H,16,17).
What are the key properties of 4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrimidine-5-carboxylic acid?
4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrimidine-5-carboxylic acid has a molecular weight of 281.26 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 106430029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).