methyl 6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate

C11H12F3N3O4S — CID 38839081

IUPACmethyl 6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(SCC(=O)NCC(F)(F)F)nc(=O)[nH]c1C
InChIInChI=1S/C11H12F3N3O4S/c1-5-7(9(19)21-2)8(17-10(20)16-5)22-3-6(18)15-4-11(12,13)14/h3-4H2,1-2H3,(H,15,18)(H,16,17,20)
InChIKeyVVGSTKBYYRRDIR-UHFFFAOYSA-N
MW339.30 g/mol
LogP0.64
Rot. Bonds5

About methyl 6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate

methyl 6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate (PubChem CID 38839081) has the molecular formula C11H12F3N3O4S and a molecular weight of 339.30 g/mol. Its IUPAC name is methyl 6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate
PubChem CID38839081
Molecular FormulaC11H12F3N3O4S
Molecular Weight339.30 g/mol
Exact Mass339.05
IUPAC Namemethyl 6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(SCC(=O)NCC(F)(F)F)nc(=O)[nH]c1C
InChIInChI=1S/C11H12F3N3O4S/c1-5-7(9(19)21-2)8(17-10(20)16-5)22-3-6(18)15-4-11(12,13)14/h3-4H2,1-2H3,(H,15,18)(H,16,17,20)
InChIKeyVVGSTKBYYRRDIR-UHFFFAOYSA-N
XLogP0.64
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate (CID 38839081) is methyl 6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate is COC(=O)c1c(SCC(=O)NCC(F)(F)F)nc(=O)[nH]c1C.
What is the InChIKey of methyl 6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate?
The InChIKey is VVGSTKBYYRRDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O4S/c1-5-7(9(19)21-2)8(17-10(20)16-5)22-3-6(18)15-4-11(12,13)14/h3-4H2,1-2H3,(H,15,18)(H,16,17,20).
What are the key properties of methyl 6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate?
methyl 6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate has a molecular weight of 339.30 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 38839081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).