2,4-dimethyl-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyrimidine-5-carboxylic acid

C11H12F3N3O3S — CID 43514163

IUPAC2,4-dimethyl-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCC(=O)NCC(F)(F)F)n1
InChIInChI=1S/C11H12F3N3O3S/c1-5-8(10(19)20)9(17-6(2)16-5)21-3-7(18)15-4-11(12,13)14/h3-4H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyAFTCONLCPHKPAO-UHFFFAOYSA-N
MW323.30 g/mol
LogP1.56
Rot. Bonds5

About 2,4-dimethyl-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyrimidine-5-carboxylic acid

2,4-dimethyl-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyrimidine-5-carboxylic acid (PubChem CID 43514163) has the molecular formula C11H12F3N3O3S and a molecular weight of 323.30 g/mol. Its IUPAC name is 2,4-dimethyl-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2,4-dimethyl-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyrimidine-5-carboxylic acid
PubChem CID43514163
Molecular FormulaC11H12F3N3O3S
Molecular Weight323.30 g/mol
Exact Mass323.06
IUPAC Name2,4-dimethyl-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCC(=O)NCC(F)(F)F)n1
InChIInChI=1S/C11H12F3N3O3S/c1-5-8(10(19)20)9(17-6(2)16-5)21-3-7(18)15-4-11(12,13)14/h3-4H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyAFTCONLCPHKPAO-UHFFFAOYSA-N
XLogP1.56
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyrimidine-5-carboxylic acid?
The IUPAC name of 2,4-dimethyl-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyrimidine-5-carboxylic acid (CID 43514163) is 2,4-dimethyl-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2,4-dimethyl-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2,4-dimethyl-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyrimidine-5-carboxylic acid is Cc1nc(C)c(C(=O)O)c(SCC(=O)NCC(F)(F)F)n1.
What is the InChIKey of 2,4-dimethyl-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyrimidine-5-carboxylic acid?
The InChIKey is AFTCONLCPHKPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3S/c1-5-8(10(19)20)9(17-6(2)16-5)21-3-7(18)15-4-11(12,13)14/h3-4H2,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 2,4-dimethyl-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyrimidine-5-carboxylic acid?
2,4-dimethyl-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyrimidine-5-carboxylic acid has a molecular weight of 323.30 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 43514163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).