6-methyl-2-oxo-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1H-pyrimidine-5-carboxylic acid

C11H13F3N2O4S — CID 61491330

IUPAC6-methyl-2-oxo-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCCCOCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C11H13F3N2O4S/c1-6-7(9(17)18)8(16-10(19)15-6)21-4-2-3-20-5-11(12,13)14/h2-5H2,1H3,(H,17,18)(H,15,16,19)
InChIKeyXRRGOAVDYVBHOT-UHFFFAOYSA-N
MW326.30 g/mol
LogP1.84
Rot. Bonds7

About 6-methyl-2-oxo-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1H-pyrimidine-5-carboxylic acid

6-methyl-2-oxo-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1H-pyrimidine-5-carboxylic acid (PubChem CID 61491330) has the molecular formula C11H13F3N2O4S and a molecular weight of 326.30 g/mol. Its IUPAC name is 6-methyl-2-oxo-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-oxo-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1H-pyrimidine-5-carboxylic acid
PubChem CID61491330
Molecular FormulaC11H13F3N2O4S
Molecular Weight326.30 g/mol
Exact Mass326.05
IUPAC Name6-methyl-2-oxo-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCCCOCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C11H13F3N2O4S/c1-6-7(9(17)18)8(16-10(19)15-6)21-4-2-3-20-5-11(12,13)14/h2-5H2,1H3,(H,17,18)(H,15,16,19)
InChIKeyXRRGOAVDYVBHOT-UHFFFAOYSA-N
XLogP1.84
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 51.84
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-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-methyl-2-oxo-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1H-pyrimidine-5-carboxylic acid (CID 61491330) is 6-methyl-2-oxo-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-methyl-2-oxo-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-methyl-2-oxo-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SCCCOCC(F)(F)F)c1C(=O)O.
What is the InChIKey of 6-methyl-2-oxo-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1H-pyrimidine-5-carboxylic acid?
The InChIKey is XRRGOAVDYVBHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O4S/c1-6-7(9(17)18)8(16-10(19)15-6)21-4-2-3-20-5-11(12,13)14/h2-5H2,1H3,(H,17,18)(H,15,16,19).
What are the key properties of 6-methyl-2-oxo-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1H-pyrimidine-5-carboxylic acid?
6-methyl-2-oxo-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1H-pyrimidine-5-carboxylic acid has a molecular weight of 326.30 g/mol, XLogP of 1.84, 7 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-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 61491330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).