4-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one

C8H9F3N2O3 — CID 103146607

IUPAC4-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESO=c1cc(O)nc(CCOCC(F)(F)F)[nH]1
InChIInChI=1S/C8H9F3N2O3/c9-8(10,11)4-16-2-1-5-12-6(14)3-7(15)13-5/h3H,1-2,4H2,(H2,12,13,14,15)
InChIKeyTZYUYPGAYIDVQU-UHFFFAOYSA-N
MW238.16 g/mol
LogP0.60
Rot. Bonds4

About 4-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one

4-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (PubChem CID 103146607) has the molecular formula C8H9F3N2O3 and a molecular weight of 238.16 g/mol. Its IUPAC name is 4-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
PubChem CID103146607
Molecular FormulaC8H9F3N2O3
Molecular Weight238.16 g/mol
Exact Mass238.06
IUPAC Name4-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESO=c1cc(O)nc(CCOCC(F)(F)F)[nH]1
InChIInChI=1S/C8H9F3N2O3/c9-8(10,11)4-16-2-1-5-12-6(14)3-7(15)13-5/h3H,1-2,4H2,(H2,12,13,14,15)
InChIKeyTZYUYPGAYIDVQU-UHFFFAOYSA-N
XLogP0.60
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (CID 103146607) is 4-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is O=c1cc(O)nc(CCOCC(F)(F)F)[nH]1.
What is the InChIKey of 4-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The InChIKey is TZYUYPGAYIDVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O3/c9-8(10,11)4-16-2-1-5-12-6(14)3-7(15)13-5/h3H,1-2,4H2,(H2,12,13,14,15).
What are the key properties of 4-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
4-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one has a molecular weight of 238.16 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 103146607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).