6-methyl-2-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1H-pyrimidine-5-carboxylic acid

C10H11F3N2O4S — CID 61492663

IUPAC6-methyl-2-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCCOCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C10H11F3N2O4S/c1-5-6(8(16)17)7(15-9(18)14-5)20-3-2-19-4-10(11,12)13/h2-4H2,1H3,(H,16,17)(H,14,15,18)
InChIKeyLOBVSRSOWDRYIJ-UHFFFAOYSA-N
MW312.27 g/mol
LogP1.45
Rot. Bonds6

About 6-methyl-2-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1H-pyrimidine-5-carboxylic acid

6-methyl-2-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1H-pyrimidine-5-carboxylic acid (PubChem CID 61492663) has the molecular formula C10H11F3N2O4S and a molecular weight of 312.27 g/mol. Its IUPAC name is 6-methyl-2-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1H-pyrimidine-5-carboxylic acid
PubChem CID61492663
Molecular FormulaC10H11F3N2O4S
Molecular Weight312.27 g/mol
Exact Mass312.04
IUPAC Name6-methyl-2-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCCOCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C10H11F3N2O4S/c1-5-6(8(16)17)7(15-9(18)14-5)20-3-2-19-4-10(11,12)13/h2-4H2,1H3,(H,16,17)(H,14,15,18)
InChIKeyLOBVSRSOWDRYIJ-UHFFFAOYSA-N
XLogP1.45
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-methyl-2-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1H-pyrimidine-5-carboxylic acid (CID 61492663) is 6-methyl-2-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-methyl-2-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-methyl-2-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SCCOCC(F)(F)F)c1C(=O)O.
What is the InChIKey of 6-methyl-2-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1H-pyrimidine-5-carboxylic acid?
The InChIKey is LOBVSRSOWDRYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O4S/c1-5-6(8(16)17)7(15-9(18)14-5)20-3-2-19-4-10(11,12)13/h2-4H2,1H3,(H,16,17)(H,14,15,18).
What are the key properties of 6-methyl-2-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1H-pyrimidine-5-carboxylic acid?
6-methyl-2-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1H-pyrimidine-5-carboxylic acid has a molecular weight of 312.27 g/mol, XLogP of 1.45, 6 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-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 61492663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).