6-methyl-2-oxo-4-(2,2,2-trifluoroethylsulfanyl)-1H-pyrimidine-5-carboxylic acid

C8H7F3N2O3S — CID 43350679

IUPAC6-methyl-2-oxo-4-(2,2,2-trifluoroethylsulfanyl)-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C8H7F3N2O3S/c1-3-4(6(14)15)5(13-7(16)12-3)17-2-8(9,10)11/h2H2,1H3,(H,14,15)(H,12,13,16)
InChIKeyADDMSSUJDVBTLJ-UHFFFAOYSA-N
MW268.22 g/mol
LogP1.43
Rot. Bonds3

About 6-methyl-2-oxo-4-(2,2,2-trifluoroethylsulfanyl)-1H-pyrimidine-5-carboxylic acid

6-methyl-2-oxo-4-(2,2,2-trifluoroethylsulfanyl)-1H-pyrimidine-5-carboxylic acid (PubChem CID 43350679) has the molecular formula C8H7F3N2O3S and a molecular weight of 268.22 g/mol. Its IUPAC name is 6-methyl-2-oxo-4-(2,2,2-trifluoroethylsulfanyl)-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-oxo-4-(2,2,2-trifluoroethylsulfanyl)-1H-pyrimidine-5-carboxylic acid
PubChem CID43350679
Molecular FormulaC8H7F3N2O3S
Molecular Weight268.22 g/mol
Exact Mass268.01
IUPAC Name6-methyl-2-oxo-4-(2,2,2-trifluoroethylsulfanyl)-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C8H7F3N2O3S/c1-3-4(6(14)15)5(13-7(16)12-3)17-2-8(9,10)11/h2H2,1H3,(H,14,15)(H,12,13,16)
InChIKeyADDMSSUJDVBTLJ-UHFFFAOYSA-N
XLogP1.43
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-oxo-4-(2,2,2-trifluoroethylsulfanyl)-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-methyl-2-oxo-4-(2,2,2-trifluoroethylsulfanyl)-1H-pyrimidine-5-carboxylic acid (CID 43350679) is 6-methyl-2-oxo-4-(2,2,2-trifluoroethylsulfanyl)-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-methyl-2-oxo-4-(2,2,2-trifluoroethylsulfanyl)-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-methyl-2-oxo-4-(2,2,2-trifluoroethylsulfanyl)-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SCC(F)(F)F)c1C(=O)O.
What is the InChIKey of 6-methyl-2-oxo-4-(2,2,2-trifluoroethylsulfanyl)-1H-pyrimidine-5-carboxylic acid?
The InChIKey is ADDMSSUJDVBTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O3S/c1-3-4(6(14)15)5(13-7(16)12-3)17-2-8(9,10)11/h2H2,1H3,(H,14,15)(H,12,13,16).
What are the key properties of 6-methyl-2-oxo-4-(2,2,2-trifluoroethylsulfanyl)-1H-pyrimidine-5-carboxylic acid?
6-methyl-2-oxo-4-(2,2,2-trifluoroethylsulfanyl)-1H-pyrimidine-5-carboxylic acid has a molecular weight of 268.22 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-oxo-4-(2,2,2-trifluoroethylsulfanyl)-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43350679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).