5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

C11H14BF3N2O3 — CID 136785592

IUPAC5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCC1(C)OB(c2c(C(F)(F)F)nc[nH]c2=O)OC1(C)C
InChIInChI=1S/C11H14BF3N2O3/c1-9(2)10(3,4)20-12(19-9)6-7(11(13,14)15)16-5-17-8(6)18/h5H,1-4H3,(H,16,17,18)
InChIKeyOYVNZROAPUPZRL-UHFFFAOYSA-N
MW290.05 g/mol
LogP1.09
Rot. Bonds1

About 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136785592) has the molecular formula C11H14BF3N2O3 and a molecular weight of 290.05 g/mol. Its IUPAC name is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136785592
Molecular FormulaC11H14BF3N2O3
Molecular Weight290.05 g/mol
Exact Mass290.10
IUPAC Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCC1(C)OB(c2c(C(F)(F)F)nc[nH]c2=O)OC1(C)C
InChIInChI=1S/C11H14BF3N2O3/c1-9(2)10(3,4)20-12(19-9)6-7(11(13,14)15)16-5-17-8(6)18/h5H,1-4H3,(H,16,17,18)
InChIKeyOYVNZROAPUPZRL-UHFFFAOYSA-N
XLogP1.09
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.05
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136785592) is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is CC1(C)OB(c2c(C(F)(F)F)nc[nH]c2=O)OC1(C)C.
What is the InChIKey of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is OYVNZROAPUPZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BF3N2O3/c1-9(2)10(3,4)20-12(19-9)6-7(11(13,14)15)16-5-17-8(6)18/h5H,1-4H3,(H,16,17,18).
What are the key properties of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 290.05 g/mol, XLogP of 1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136785592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).