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

C7H5F3N2O3S — CID 43625008

IUPAC6-methyl-2-oxo-4-(trifluoromethylsulfanyl)-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SC(F)(F)F)c1C(=O)O
InChIInChI=1S/C7H5F3N2O3S/c1-2-3(5(13)14)4(12-6(15)11-2)16-7(8,9)10/h1H3,(H,13,14)(H,11,12,15)
InChIKeyAFWBLPWFDZGTJC-UHFFFAOYSA-N
MW254.19 g/mol
LogP1.39
Rot. Bonds2

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

6-methyl-2-oxo-4-(trifluoromethylsulfanyl)-1H-pyrimidine-5-carboxylic acid (PubChem CID 43625008) has the molecular formula C7H5F3N2O3S and a molecular weight of 254.19 g/mol. Its IUPAC name is 6-methyl-2-oxo-4-(trifluoromethylsulfanyl)-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-oxo-4-(trifluoromethylsulfanyl)-1H-pyrimidine-5-carboxylic acid
PubChem CID43625008
Molecular FormulaC7H5F3N2O3S
Molecular Weight254.19 g/mol
Exact Mass254.00
IUPAC Name6-methyl-2-oxo-4-(trifluoromethylsulfanyl)-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SC(F)(F)F)c1C(=O)O
InChIInChI=1S/C7H5F3N2O3S/c1-2-3(5(13)14)4(12-6(15)11-2)16-7(8,9)10/h1H3,(H,13,14)(H,11,12,15)
InChIKeyAFWBLPWFDZGTJC-UHFFFAOYSA-N
XLogP1.39
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.19
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-Methyl-4-(methylsulfanyl)-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid
CID 16227725
6-Methyl-4-(methylsulfanyl)-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid hydrochloride
CID 71755853
4-(difluoromethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169264
6-methyl-2-oxo-4-(2,2,2-trifluoroethylsulfanyl)-1H-pyrimidine-5-carboxylic acid
CID 43350679
4-(2,2-difluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 60922517
6-methyl-2-oxo-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1H-pyrimidine-5-carboxylic acid
CID 61491330
6-methyl-2-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1H-pyrimidine-5-carboxylic acid
CID 61492663
6-methyl-2-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 63901218
6-methyl-2-oxo-4-(3,3,3-trifluoropropylsulfanyl)-1H-pyrimidine-5-carboxylic acid
CID 64554144
6-methyl-2-oxo-4-[2-(trifluoromethoxy)ethylsulfanyl]-1H-pyrimidine-5-carboxylic acid
CID 65804016
4-(2-fluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 80698478
4-(3-fluoropropylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 81107372

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-oxo-4-(trifluoromethylsulfanyl)-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-methyl-2-oxo-4-(trifluoromethylsulfanyl)-1H-pyrimidine-5-carboxylic acid (CID 43625008) is 6-methyl-2-oxo-4-(trifluoromethylsulfanyl)-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-methyl-2-oxo-4-(trifluoromethylsulfanyl)-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-methyl-2-oxo-4-(trifluoromethylsulfanyl)-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SC(F)(F)F)c1C(=O)O.
What is the InChIKey of 6-methyl-2-oxo-4-(trifluoromethylsulfanyl)-1H-pyrimidine-5-carboxylic acid?
The InChIKey is AFWBLPWFDZGTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O3S/c1-2-3(5(13)14)4(12-6(15)11-2)16-7(8,9)10/h1H3,(H,13,14)(H,11,12,15).
What are the key properties of 6-methyl-2-oxo-4-(trifluoromethylsulfanyl)-1H-pyrimidine-5-carboxylic acid?
6-methyl-2-oxo-4-(trifluoromethylsulfanyl)-1H-pyrimidine-5-carboxylic acid has a molecular weight of 254.19 g/mol, XLogP of 1.39, 2 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-(trifluoromethylsulfanyl)-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43625008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).