2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

C6H5F3N2O2 — CID 137101931

IUPAC2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(CO)[nH]1
InChIInChI=1S/C6H5F3N2O2/c7-6(8,9)3-1-5(13)11-4(2-12)10-3/h1,12H,2H2,(H,10,11,13)
InChIKeyFLKXAAOISFAANP-UHFFFAOYSA-N
MW194.11 g/mol
LogP0.28
Rot. Bonds1

About 2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 137101931) has the molecular formula C6H5F3N2O2 and a molecular weight of 194.11 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID137101931
Molecular FormulaC6H5F3N2O2
Molecular Weight194.11 g/mol
Exact Mass194.03
IUPAC Name2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(CO)[nH]1
InChIInChI=1S/C6H5F3N2O2/c7-6(8,9)3-1-5(13)11-4(2-12)10-3/h1,12H,2H2,(H,10,11,13)
InChIKeyFLKXAAOISFAANP-UHFFFAOYSA-N
XLogP0.28
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.11
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 137101931) is 2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1cc(C(F)(F)F)nc(CO)[nH]1.
What is the InChIKey of 2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is FLKXAAOISFAANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O2/c7-6(8,9)3-1-5(13)11-4(2-12)10-3/h1,12H,2H2,(H,10,11,13).
What are the key properties of 2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 194.11 g/mol, XLogP of 0.28, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137101931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).