6-tert-butyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione

C10H13F3N2O2 — CID 122239173

IUPAC6-tert-butyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione
SMILESCC(C)(C)c1cc(=O)n(CC(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C10H13F3N2O2/c1-9(2,3)6-4-7(16)15(8(17)14-6)5-10(11,12)13/h4H,5H2,1-3H3,(H,14,17)
InChIKeyDGXMXTUFODICMU-UHFFFAOYSA-N
MW250.22 g/mol
LogP1.40
Rot. Bonds1

About 6-tert-butyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione

6-tert-butyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione (PubChem CID 122239173) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is 6-tert-butyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-tert-butyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione
PubChem CID122239173
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Name6-tert-butyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione
SMILESCC(C)(C)c1cc(=O)n(CC(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C10H13F3N2O2/c1-9(2,3)6-4-7(16)15(8(17)14-6)5-10(11,12)13/h4H,5H2,1-3H3,(H,14,17)
InChIKeyDGXMXTUFODICMU-UHFFFAOYSA-N
XLogP1.40
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-tert-butyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione (CID 122239173) is 6-tert-butyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-tert-butyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-tert-butyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione is CC(C)(C)c1cc(=O)n(CC(F)(F)F)c(=O)[nH]1.
What is the InChIKey of 6-tert-butyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is DGXMXTUFODICMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c1-9(2,3)6-4-7(16)15(8(17)14-6)5-10(11,12)13/h4H,5H2,1-3H3,(H,14,17).
What are the key properties of 6-tert-butyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione?
6-tert-butyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 250.22 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 122239173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).