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

C9H10F3N3O2S — CID 106429583

IUPAC4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carboxylic acid
SMILESCc1nc(NCCSC(F)(F)F)ncc1C(=O)O
InChIInChI=1S/C9H10F3N3O2S/c1-5-6(7(16)17)4-14-8(15-5)13-2-3-18-9(10,11)12/h4H,2-3H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyXUWVXPVVIXQHEX-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.15
Rot. Bonds5

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

4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carboxylic acid (PubChem CID 106429583) has the molecular formula C9H10F3N3O2S and a molecular weight of 281.26 g/mol. Its IUPAC name is 4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carboxylic acid
PubChem CID106429583
Molecular FormulaC9H10F3N3O2S
Molecular Weight281.26 g/mol
Exact Mass281.04
IUPAC Name4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carboxylic acid
SMILESCc1nc(NCCSC(F)(F)F)ncc1C(=O)O
InChIInChI=1S/C9H10F3N3O2S/c1-5-6(7(16)17)4-14-8(15-5)13-2-3-18-9(10,11)12/h4H,2-3H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyXUWVXPVVIXQHEX-UHFFFAOYSA-N
XLogP2.15
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.15
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-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carboxylic acid (CID 106429583) is 4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carboxylic acid is Cc1nc(NCCSC(F)(F)F)ncc1C(=O)O.
What is the InChIKey of 4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carboxylic acid?
The InChIKey is XUWVXPVVIXQHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2S/c1-5-6(7(16)17)4-14-8(15-5)13-2-3-18-9(10,11)12/h4H,2-3H2,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carboxylic acid?
4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carboxylic acid has a molecular weight of 281.26 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 106429583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).