4-hydroxy-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one

C9H11F3N2O3 — CID 103146609

IUPAC4-hydroxy-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESCc1c(O)nc(CCOCC(F)(F)F)[nH]c1=O
InChIInChI=1S/C9H11F3N2O3/c1-5-7(15)13-6(14-8(5)16)2-3-17-4-9(10,11)12/h2-4H2,1H3,(H2,13,14,15,16)
InChIKeyJTHXCHMRYNBMOW-UHFFFAOYSA-N
MW252.19 g/mol
LogP0.91
Rot. Bonds4

About 4-hydroxy-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one

4-hydroxy-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (PubChem CID 103146609) has the molecular formula C9H11F3N2O3 and a molecular weight of 252.19 g/mol. Its IUPAC name is 4-hydroxy-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
PubChem CID103146609
Molecular FormulaC9H11F3N2O3
Molecular Weight252.19 g/mol
Exact Mass252.07
IUPAC Name4-hydroxy-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESCc1c(O)nc(CCOCC(F)(F)F)[nH]c1=O
InChIInChI=1S/C9H11F3N2O3/c1-5-7(15)13-6(14-8(5)16)2-3-17-4-9(10,11)12/h2-4H2,1H3,(H2,13,14,15,16)
InChIKeyJTHXCHMRYNBMOW-UHFFFAOYSA-N
XLogP0.91
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 50.91
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-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (CID 103146609) is 4-hydroxy-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is Cc1c(O)nc(CCOCC(F)(F)F)[nH]c1=O.
What is the InChIKey of 4-hydroxy-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The InChIKey is JTHXCHMRYNBMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3/c1-5-7(15)13-6(14-8(5)16)2-3-17-4-9(10,11)12/h2-4H2,1H3,(H2,13,14,15,16).
What are the key properties of 4-hydroxy-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
4-hydroxy-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one has a molecular weight of 252.19 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 103146609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).