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

C9H11F3N2O2 — CID 136842423

IUPAC4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(CCOCC(F)(F)F)n1
InChIInChI=1S/C9H11F3N2O2/c1-6-4-8(15)14-7(13-6)2-3-16-5-9(10,11)12/h4H,2-3,5H2,1H3,(H,13,14,15)
InChIKeyRUYLGMBXBFFYQF-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.20
Rot. Bonds4

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

4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (PubChem CID 136842423) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
PubChem CID136842423
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(CCOCC(F)(F)F)n1
InChIInChI=1S/C9H11F3N2O2/c1-6-4-8(15)14-7(13-6)2-3-16-5-9(10,11)12/h4H,2-3,5H2,1H3,(H,13,14,15)
InChIKeyRUYLGMBXBFFYQF-UHFFFAOYSA-N
XLogP1.20
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (CID 136842423) is 4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(CCOCC(F)(F)F)n1.
What is the InChIKey of 4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The InChIKey is RUYLGMBXBFFYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-6-4-8(15)14-7(13-6)2-3-16-5-9(10,11)12/h4H,2-3,5H2,1H3,(H,13,14,15).
What are the key properties of 4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one has a molecular weight of 236.19 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136842423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).