1-(2,2-diethoxyethyl)-5-(trifluoromethyl)pyrimidine-2,4-dione

C11H15F3N2O4 — CID 156864867

IUPAC1-(2,2-diethoxyethyl)-5-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCCOC(Cn1cc(C(F)(F)F)c(=O)[nH]c1=O)OCC
InChIInChI=1S/C11H15F3N2O4/c1-3-19-8(20-4-2)6-16-5-7(11(12,13)14)9(17)15-10(16)18/h5,8H,3-4,6H2,1-2H3,(H,15,17,18)
InChIKeyPMZFTGQSJVRLJE-UHFFFAOYSA-N
MW296.25 g/mol
LogP0.95
Rot. Bonds6

About 1-(2,2-diethoxyethyl)-5-(trifluoromethyl)pyrimidine-2,4-dione

1-(2,2-diethoxyethyl)-5-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 156864867) has the molecular formula C11H15F3N2O4 and a molecular weight of 296.25 g/mol. Its IUPAC name is 1-(2,2-diethoxyethyl)-5-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2,2-diethoxyethyl)-5-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID156864867
Molecular FormulaC11H15F3N2O4
Molecular Weight296.25 g/mol
Exact Mass296.10
IUPAC Name1-(2,2-diethoxyethyl)-5-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCCOC(Cn1cc(C(F)(F)F)c(=O)[nH]c1=O)OCC
InChIInChI=1S/C11H15F3N2O4/c1-3-19-8(20-4-2)6-16-5-7(11(12,13)14)9(17)15-10(16)18/h5,8H,3-4,6H2,1-2H3,(H,15,17,18)
InChIKeyPMZFTGQSJVRLJE-UHFFFAOYSA-N
XLogP0.95
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethoxyethyl)-5-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-(2,2-diethoxyethyl)-5-(trifluoromethyl)pyrimidine-2,4-dione (CID 156864867) is 1-(2,2-diethoxyethyl)-5-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-(2,2-diethoxyethyl)-5-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-(2,2-diethoxyethyl)-5-(trifluoromethyl)pyrimidine-2,4-dione is CCOC(Cn1cc(C(F)(F)F)c(=O)[nH]c1=O)OCC.
What is the InChIKey of 1-(2,2-diethoxyethyl)-5-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is PMZFTGQSJVRLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O4/c1-3-19-8(20-4-2)6-16-5-7(11(12,13)14)9(17)15-10(16)18/h5,8H,3-4,6H2,1-2H3,(H,15,17,18).
What are the key properties of 1-(2,2-diethoxyethyl)-5-(trifluoromethyl)pyrimidine-2,4-dione?
1-(2,2-diethoxyethyl)-5-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 296.25 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethyl)-5-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 156864867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).