5-bromo-4-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one

C11H14BrF3N2O2 — CID 136890437

IUPAC5-bromo-4-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(COCC(F)(F)F)[nH]c(=O)c1Br
InChIInChI=1S/C11H14BrF3N2O2/c1-10(2,3)8-7(12)9(18)17-6(16-8)4-19-5-11(13,14)15/h4-5H2,1-3H3,(H,16,17,18)
InChIKeyPZCYLYWLJOHUJQ-UHFFFAOYSA-N
MW343.14 g/mol
LogP2.91
Rot. Bonds3

About 5-bromo-4-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one

5-bromo-4-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890437) has the molecular formula C11H14BrF3N2O2 and a molecular weight of 343.14 g/mol. Its IUPAC name is 5-bromo-4-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890437
Molecular FormulaC11H14BrF3N2O2
Molecular Weight343.14 g/mol
Exact Mass342.02
IUPAC Name5-bromo-4-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(COCC(F)(F)F)[nH]c(=O)c1Br
InChIInChI=1S/C11H14BrF3N2O2/c1-10(2,3)8-7(12)9(18)17-6(16-8)4-19-5-11(13,14)15/h4-5H2,1-3H3,(H,16,17,18)
InChIKeyPZCYLYWLJOHUJQ-UHFFFAOYSA-N
XLogP2.91
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.14
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (CID 136890437) is 5-bromo-4-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is CC(C)(C)c1nc(COCC(F)(F)F)[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is PZCYLYWLJOHUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF3N2O2/c1-10(2,3)8-7(12)9(18)17-6(16-8)4-19-5-11(13,14)15/h4-5H2,1-3H3,(H,16,17,18).
What are the key properties of 5-bromo-4-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
5-bromo-4-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 343.14 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).