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

C9H9F3N2O4S — CID 106704457

IUPAC6-methyl-2-oxo-4-(2,2,2-trifluoroethoxymethylsulfanyl)-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCOCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C9H9F3N2O4S/c1-4-5(7(15)16)6(14-8(17)13-4)19-3-18-2-9(10,11)12/h2-3H2,1H3,(H,15,16)(H,13,14,17)
InChIKeyQTKPKQKGOADQOJ-UHFFFAOYSA-N
MW298.24 g/mol
LogP1.41
Rot. Bonds5

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

6-methyl-2-oxo-4-(2,2,2-trifluoroethoxymethylsulfanyl)-1H-pyrimidine-5-carboxylic acid (PubChem CID 106704457) has the molecular formula C9H9F3N2O4S and a molecular weight of 298.24 g/mol. Its IUPAC name is 6-methyl-2-oxo-4-(2,2,2-trifluoroethoxymethylsulfanyl)-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-oxo-4-(2,2,2-trifluoroethoxymethylsulfanyl)-1H-pyrimidine-5-carboxylic acid
PubChem CID106704457
Molecular FormulaC9H9F3N2O4S
Molecular Weight298.24 g/mol
Exact Mass298.02
IUPAC Name6-methyl-2-oxo-4-(2,2,2-trifluoroethoxymethylsulfanyl)-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCOCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C9H9F3N2O4S/c1-4-5(7(15)16)6(14-8(17)13-4)19-3-18-2-9(10,11)12/h2-3H2,1H3,(H,15,16)(H,13,14,17)
InChIKeyQTKPKQKGOADQOJ-UHFFFAOYSA-N
XLogP1.41
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.24
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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
6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43352671
6-methyl-2-oxo-4-(trifluoromethylsulfanyl)-1H-pyrimidine-5-carboxylic acid
CID 43625008
methyl 4-(2,2-difluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 60306697
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

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-oxo-4-(2,2,2-trifluoroethoxymethylsulfanyl)-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-methyl-2-oxo-4-(2,2,2-trifluoroethoxymethylsulfanyl)-1H-pyrimidine-5-carboxylic acid (CID 106704457) is 6-methyl-2-oxo-4-(2,2,2-trifluoroethoxymethylsulfanyl)-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-methyl-2-oxo-4-(2,2,2-trifluoroethoxymethylsulfanyl)-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-methyl-2-oxo-4-(2,2,2-trifluoroethoxymethylsulfanyl)-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SCOCC(F)(F)F)c1C(=O)O.
What is the InChIKey of 6-methyl-2-oxo-4-(2,2,2-trifluoroethoxymethylsulfanyl)-1H-pyrimidine-5-carboxylic acid?
The InChIKey is QTKPKQKGOADQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O4S/c1-4-5(7(15)16)6(14-8(17)13-4)19-3-18-2-9(10,11)12/h2-3H2,1H3,(H,15,16)(H,13,14,17).
What are the key properties of 6-methyl-2-oxo-4-(2,2,2-trifluoroethoxymethylsulfanyl)-1H-pyrimidine-5-carboxylic acid?
6-methyl-2-oxo-4-(2,2,2-trifluoroethoxymethylsulfanyl)-1H-pyrimidine-5-carboxylic acid has a molecular weight of 298.24 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-oxo-4-(2,2,2-trifluoroethoxymethylsulfanyl)-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 106704457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).