2,4-dioxo-N-(2,2,2-trifluoroethoxy)-1H-pyrimidine-5-sulfonamide

C6H6F3N3O5S — CID 82715370

IUPAC2,4-dioxo-N-(2,2,2-trifluoroethoxy)-1H-pyrimidine-5-sulfonamide
SMILESO=c1[nH]cc(S(=O)(=O)NOCC(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C6H6F3N3O5S/c7-6(8,9)2-17-12-18(15,16)3-1-10-5(14)11-4(3)13/h1,12H,2H2,(H2,10,11,13,14)
InChIKeyJIJITQXUEVEXPR-UHFFFAOYSA-N
MW289.19 g/mol
LogP-1.16
Rot. Bonds4

About 2,4-dioxo-N-(2,2,2-trifluoroethoxy)-1H-pyrimidine-5-sulfonamide

2,4-dioxo-N-(2,2,2-trifluoroethoxy)-1H-pyrimidine-5-sulfonamide (PubChem CID 82715370) has the molecular formula C6H6F3N3O5S and a molecular weight of 289.19 g/mol. Its IUPAC name is 2,4-dioxo-N-(2,2,2-trifluoroethoxy)-1H-pyrimidine-5-sulfonamide.

Molecular Properties

Compound Name2,4-dioxo-N-(2,2,2-trifluoroethoxy)-1H-pyrimidine-5-sulfonamide
PubChem CID82715370
Molecular FormulaC6H6F3N3O5S
Molecular Weight289.19 g/mol
Exact Mass289.00
IUPAC Name2,4-dioxo-N-(2,2,2-trifluoroethoxy)-1H-pyrimidine-5-sulfonamide
SMILESO=c1[nH]cc(S(=O)(=O)NOCC(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C6H6F3N3O5S/c7-6(8,9)2-17-12-18(15,16)3-1-10-5(14)11-4(3)13/h1,12H,2H2,(H2,10,11,13,14)
InChIKeyJIJITQXUEVEXPR-UHFFFAOYSA-N
XLogP-1.16
TPSA121.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 5-1.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-N-(2,2,2-trifluoroethoxy)-1H-pyrimidine-5-sulfonamide?
The IUPAC name of 2,4-dioxo-N-(2,2,2-trifluoroethoxy)-1H-pyrimidine-5-sulfonamide (CID 82715370) is 2,4-dioxo-N-(2,2,2-trifluoroethoxy)-1H-pyrimidine-5-sulfonamide.
What is the SMILES notation for 2,4-dioxo-N-(2,2,2-trifluoroethoxy)-1H-pyrimidine-5-sulfonamide?
The canonical SMILES for 2,4-dioxo-N-(2,2,2-trifluoroethoxy)-1H-pyrimidine-5-sulfonamide is O=c1[nH]cc(S(=O)(=O)NOCC(F)(F)F)c(=O)[nH]1.
What is the InChIKey of 2,4-dioxo-N-(2,2,2-trifluoroethoxy)-1H-pyrimidine-5-sulfonamide?
The InChIKey is JIJITQXUEVEXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O5S/c7-6(8,9)2-17-12-18(15,16)3-1-10-5(14)11-4(3)13/h1,12H,2H2,(H2,10,11,13,14).
What are the key properties of 2,4-dioxo-N-(2,2,2-trifluoroethoxy)-1H-pyrimidine-5-sulfonamide?
2,4-dioxo-N-(2,2,2-trifluoroethoxy)-1H-pyrimidine-5-sulfonamide has a molecular weight of 289.19 g/mol, XLogP of -1.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-N-(2,2,2-trifluoroethoxy)-1H-pyrimidine-5-sulfonamide is sourced from PubChem (CID 82715370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).