4-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one

C9H11F3N2O3 — CID 136890418

IUPAC4-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESCOCc1cc(=O)[nH]c(COCC(F)(F)F)n1
InChIInChI=1S/C9H11F3N2O3/c1-16-3-6-2-8(15)14-7(13-6)4-17-5-9(10,11)12/h2H,3-5H2,1H3,(H,13,14,15)
InChIKeyFNGOXEMGJBGGLG-UHFFFAOYSA-N
MW252.19 g/mol
LogP1.00
Rot. Bonds5

About 4-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one

4-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890418) has the molecular formula C9H11F3N2O3 and a molecular weight of 252.19 g/mol. Its IUPAC name is 4-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890418
Molecular FormulaC9H11F3N2O3
Molecular Weight252.19 g/mol
Exact Mass252.07
IUPAC Name4-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESCOCc1cc(=O)[nH]c(COCC(F)(F)F)n1
InChIInChI=1S/C9H11F3N2O3/c1-16-3-6-2-8(15)14-7(13-6)4-17-5-9(10,11)12/h2H,3-5H2,1H3,(H,13,14,15)
InChIKeyFNGOXEMGJBGGLG-UHFFFAOYSA-N
XLogP1.00
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (CID 136890418) is 4-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is COCc1cc(=O)[nH]c(COCC(F)(F)F)n1.
What is the InChIKey of 4-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is FNGOXEMGJBGGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3/c1-16-3-6-2-8(15)14-7(13-6)4-17-5-9(10,11)12/h2H,3-5H2,1H3,(H,13,14,15).
What are the key properties of 4-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
4-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 252.19 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).