5-bromo-4-(1,1,1-trifluoropropan-2-yloxy)-1H-pyrimidin-6-one

C7H6BrF3N2O2 — CID 114676492

IUPAC5-bromo-4-(1,1,1-trifluoropropan-2-yloxy)-1H-pyrimidin-6-one
SMILESCC(Oc1nc[nH]c(=O)c1Br)C(F)(F)F
InChIInChI=1S/C7H6BrF3N2O2/c1-3(7(9,10)11)15-6-4(8)5(14)12-2-13-6/h2-3H,1H3,(H,12,13,14)
InChIKeyLHQBZMFTFQWLIG-UHFFFAOYSA-N
MW287.04 g/mol
LogP1.86
Rot. Bonds2

About 5-bromo-4-(1,1,1-trifluoropropan-2-yloxy)-1H-pyrimidin-6-one

5-bromo-4-(1,1,1-trifluoropropan-2-yloxy)-1H-pyrimidin-6-one (PubChem CID 114676492) has the molecular formula C7H6BrF3N2O2 and a molecular weight of 287.04 g/mol. Its IUPAC name is 5-bromo-4-(1,1,1-trifluoropropan-2-yloxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(1,1,1-trifluoropropan-2-yloxy)-1H-pyrimidin-6-one
PubChem CID114676492
Molecular FormulaC7H6BrF3N2O2
Molecular Weight287.04 g/mol
Exact Mass285.96
IUPAC Name5-bromo-4-(1,1,1-trifluoropropan-2-yloxy)-1H-pyrimidin-6-one
SMILESCC(Oc1nc[nH]c(=O)c1Br)C(F)(F)F
InChIInChI=1S/C7H6BrF3N2O2/c1-3(7(9,10)11)15-6-4(8)5(14)12-2-13-6/h2-3H,1H3,(H,12,13,14)
InChIKeyLHQBZMFTFQWLIG-UHFFFAOYSA-N
XLogP1.86
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.04
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1H-pyrimidin-6-one
CID 102722621
5-bromo-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
CID 103241784
5-bromo-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
CID 114675908
5-bromo-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one
CID 114676158
5-iodo-4-(1,1,1-trifluoropropan-2-yloxy)-1H-pyrimidin-6-one
CID 114676491
5-bromo-4-(2,2-difluoroethoxy)-1H-pyrimidin-6-one
CID 114676546
5-bromo-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one
CID 114676552
5-bromo-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one
CID 114676564
5-bromo-4-methoxy-1H-pyrimidin-6-one
CID 46705583
5-bromo-4-pentan-2-yloxy-1H-pyrimidin-6-one
CID 102983141
5-bromo-4-(1-ethoxypropan-2-yloxy)-1H-pyrimidin-6-one
CID 103489525
5-bromo-4-but-3-yn-2-yloxy-1H-pyrimidin-6-one
CID 106795089

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(1,1,1-trifluoropropan-2-yloxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(1,1,1-trifluoropropan-2-yloxy)-1H-pyrimidin-6-one (CID 114676492) is 5-bromo-4-(1,1,1-trifluoropropan-2-yloxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(1,1,1-trifluoropropan-2-yloxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(1,1,1-trifluoropropan-2-yloxy)-1H-pyrimidin-6-one is CC(Oc1nc[nH]c(=O)c1Br)C(F)(F)F.
What is the InChIKey of 5-bromo-4-(1,1,1-trifluoropropan-2-yloxy)-1H-pyrimidin-6-one?
The InChIKey is LHQBZMFTFQWLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF3N2O2/c1-3(7(9,10)11)15-6-4(8)5(14)12-2-13-6/h2-3H,1H3,(H,12,13,14).
What are the key properties of 5-bromo-4-(1,1,1-trifluoropropan-2-yloxy)-1H-pyrimidin-6-one?
5-bromo-4-(1,1,1-trifluoropropan-2-yloxy)-1H-pyrimidin-6-one has a molecular weight of 287.04 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(1,1,1-trifluoropropan-2-yloxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 114676492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).