1,3-dimethyl-2,4-dioxo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)pyrimidine-5-sulfonamide

C11H14F3N3O4S — CID 47085295

IUPAC1,3-dimethyl-2,4-dioxo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)pyrimidine-5-sulfonamide
SMILESC=CCN(CC(F)(F)F)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C11H14F3N3O4S/c1-4-5-17(7-11(12,13)14)22(20,21)8-6-15(2)10(19)16(3)9(8)18/h4,6H,1,5,7H2,2-3H3
InChIKeyXNXXMHODJQLNKU-UHFFFAOYSA-N
MW341.31 g/mol
LogP-0.18
Rot. Bonds5

About 1,3-dimethyl-2,4-dioxo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)pyrimidine-5-sulfonamide

1,3-dimethyl-2,4-dioxo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)pyrimidine-5-sulfonamide (PubChem CID 47085295) has the molecular formula C11H14F3N3O4S and a molecular weight of 341.31 g/mol. Its IUPAC name is 1,3-dimethyl-2,4-dioxo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)pyrimidine-5-sulfonamide.

Molecular Properties

Compound Name1,3-dimethyl-2,4-dioxo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)pyrimidine-5-sulfonamide
PubChem CID47085295
Molecular FormulaC11H14F3N3O4S
Molecular Weight341.31 g/mol
Exact Mass341.07
IUPAC Name1,3-dimethyl-2,4-dioxo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)pyrimidine-5-sulfonamide
SMILESC=CCN(CC(F)(F)F)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C11H14F3N3O4S/c1-4-5-17(7-11(12,13)14)22(20,21)8-6-15(2)10(19)16(3)9(8)18/h4,6H,1,5,7H2,2-3H3
InChIKeyXNXXMHODJQLNKU-UHFFFAOYSA-N
XLogP-0.18
TPSA81.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2,4-dioxo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)pyrimidine-5-sulfonamide?
The IUPAC name of 1,3-dimethyl-2,4-dioxo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)pyrimidine-5-sulfonamide (CID 47085295) is 1,3-dimethyl-2,4-dioxo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)pyrimidine-5-sulfonamide.
What is the SMILES notation for 1,3-dimethyl-2,4-dioxo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)pyrimidine-5-sulfonamide?
The canonical SMILES for 1,3-dimethyl-2,4-dioxo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)pyrimidine-5-sulfonamide is C=CCN(CC(F)(F)F)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-2,4-dioxo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)pyrimidine-5-sulfonamide?
The InChIKey is XNXXMHODJQLNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O4S/c1-4-5-17(7-11(12,13)14)22(20,21)8-6-15(2)10(19)16(3)9(8)18/h4,6H,1,5,7H2,2-3H3.
What are the key properties of 1,3-dimethyl-2,4-dioxo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)pyrimidine-5-sulfonamide?
1,3-dimethyl-2,4-dioxo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)pyrimidine-5-sulfonamide has a molecular weight of 341.31 g/mol, XLogP of -0.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,4-dioxo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)pyrimidine-5-sulfonamide is sourced from PubChem (CID 47085295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).