4-(trifluoromethoxy)-1H-pyrimidin-6-one

C5H3F3N2O2 — CID 90982445

IUPAC4-(trifluoromethoxy)-1H-pyrimidin-6-one
SMILESO=c1cc(OC(F)(F)F)nc[nH]1
InChIInChI=1S/C5H3F3N2O2/c6-5(7,8)12-4-1-3(11)9-2-10-4/h1-2H,(H,9,10,11)
InChIKeySLSWNXAYZUMFPR-UHFFFAOYSA-N
MW180.09 g/mol
LogP0.67
Rot. Bonds1

About 4-(trifluoromethoxy)-1H-pyrimidin-6-one

4-(trifluoromethoxy)-1H-pyrimidin-6-one (PubChem CID 90982445) has the molecular formula C5H3F3N2O2 and a molecular weight of 180.09 g/mol. Its IUPAC name is 4-(trifluoromethoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(trifluoromethoxy)-1H-pyrimidin-6-one
PubChem CID90982445
Molecular FormulaC5H3F3N2O2
Molecular Weight180.09 g/mol
Exact Mass180.01
IUPAC Name4-(trifluoromethoxy)-1H-pyrimidin-6-one
SMILESO=c1cc(OC(F)(F)F)nc[nH]1
InChIInChI=1S/C5H3F3N2O2/c6-5(7,8)12-4-1-3(11)9-2-10-4/h1-2H,(H,9,10,11)
InChIKeySLSWNXAYZUMFPR-UHFFFAOYSA-N
XLogP0.67
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.09
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethoxy)-1H-pyrimidin-6-one?
The IUPAC name of 4-(trifluoromethoxy)-1H-pyrimidin-6-one (CID 90982445) is 4-(trifluoromethoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(trifluoromethoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(trifluoromethoxy)-1H-pyrimidin-6-one is O=c1cc(OC(F)(F)F)nc[nH]1.
What is the InChIKey of 4-(trifluoromethoxy)-1H-pyrimidin-6-one?
The InChIKey is SLSWNXAYZUMFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3N2O2/c6-5(7,8)12-4-1-3(11)9-2-10-4/h1-2H,(H,9,10,11).
What are the key properties of 4-(trifluoromethoxy)-1H-pyrimidin-6-one?
4-(trifluoromethoxy)-1H-pyrimidin-6-one has a molecular weight of 180.09 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 90982445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).