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

C10H11F3N2O3S — CID 115513041

IUPAC6-methyl-2-oxo-4-(4,4,4-trifluorobutylsulfanyl)-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCCCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C10H11F3N2O3S/c1-5-6(8(16)17)7(15-9(18)14-5)19-4-2-3-10(11,12)13/h2-4H2,1H3,(H,16,17)(H,14,15,18)
InChIKeyZNXIHACQGQLQRO-UHFFFAOYSA-N
MW296.27 g/mol
LogP2.21
Rot. Bonds5

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

6-methyl-2-oxo-4-(4,4,4-trifluorobutylsulfanyl)-1H-pyrimidine-5-carboxylic acid (PubChem CID 115513041) has the molecular formula C10H11F3N2O3S and a molecular weight of 296.27 g/mol. Its IUPAC name is 6-methyl-2-oxo-4-(4,4,4-trifluorobutylsulfanyl)-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-oxo-4-(4,4,4-trifluorobutylsulfanyl)-1H-pyrimidine-5-carboxylic acid
PubChem CID115513041
Molecular FormulaC10H11F3N2O3S
Molecular Weight296.27 g/mol
Exact Mass296.04
IUPAC Name6-methyl-2-oxo-4-(4,4,4-trifluorobutylsulfanyl)-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCCCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C10H11F3N2O3S/c1-5-6(8(16)17)7(15-9(18)14-5)19-4-2-3-10(11,12)13/h2-4H2,1H3,(H,16,17)(H,14,15,18)
InChIKeyZNXIHACQGQLQRO-UHFFFAOYSA-N
XLogP2.21
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(4,4,4-trifluorobutylsulfanyl)-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-methyl-2-oxo-4-(4,4,4-trifluorobutylsulfanyl)-1H-pyrimidine-5-carboxylic acid (CID 115513041) is 6-methyl-2-oxo-4-(4,4,4-trifluorobutylsulfanyl)-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-methyl-2-oxo-4-(4,4,4-trifluorobutylsulfanyl)-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-methyl-2-oxo-4-(4,4,4-trifluorobutylsulfanyl)-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SCCCC(F)(F)F)c1C(=O)O.
What is the InChIKey of 6-methyl-2-oxo-4-(4,4,4-trifluorobutylsulfanyl)-1H-pyrimidine-5-carboxylic acid?
The InChIKey is ZNXIHACQGQLQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O3S/c1-5-6(8(16)17)7(15-9(18)14-5)19-4-2-3-10(11,12)13/h2-4H2,1H3,(H,16,17)(H,14,15,18).
What are the key properties of 6-methyl-2-oxo-4-(4,4,4-trifluorobutylsulfanyl)-1H-pyrimidine-5-carboxylic acid?
6-methyl-2-oxo-4-(4,4,4-trifluorobutylsulfanyl)-1H-pyrimidine-5-carboxylic acid has a molecular weight of 296.27 g/mol, XLogP of 2.21, 5 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-(4,4,4-trifluorobutylsulfanyl)-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 115513041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).