6-(methoxymethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrimidin-4-one

C15H15F3N2O3 — CID 71846440

IUPAC6-(methoxymethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrimidin-4-one
SMILESCOCc1cc(=O)n(Cc2ccccc2OCC(F)(F)F)cn1
InChIInChI=1S/C15H15F3N2O3/c1-22-8-12-6-14(21)20(10-19-12)7-11-4-2-3-5-13(11)23-9-15(16,17)18/h2-6,10H,7-9H2,1H3
InChIKeyJYNHLQQJZPKKMP-UHFFFAOYSA-N
MW328.29 g/mol
LogP2.38
Rot. Bonds6

About 6-(methoxymethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrimidin-4-one

6-(methoxymethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrimidin-4-one (PubChem CID 71846440) has the molecular formula C15H15F3N2O3 and a molecular weight of 328.29 g/mol. Its IUPAC name is 6-(methoxymethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-(methoxymethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrimidin-4-one
PubChem CID71846440
Molecular FormulaC15H15F3N2O3
Molecular Weight328.29 g/mol
Exact Mass328.10
IUPAC Name6-(methoxymethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrimidin-4-one
SMILESCOCc1cc(=O)n(Cc2ccccc2OCC(F)(F)F)cn1
InChIInChI=1S/C15H15F3N2O3/c1-22-8-12-6-14(21)20(10-19-12)7-11-4-2-3-5-13(11)23-9-15(16,17)18/h2-6,10H,7-9H2,1H3
InChIKeyJYNHLQQJZPKKMP-UHFFFAOYSA-N
XLogP2.38
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(methoxymethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrimidin-4-one?
The IUPAC name of 6-(methoxymethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrimidin-4-one (CID 71846440) is 6-(methoxymethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-(methoxymethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-(methoxymethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrimidin-4-one is COCc1cc(=O)n(Cc2ccccc2OCC(F)(F)F)cn1.
What is the InChIKey of 6-(methoxymethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrimidin-4-one?
The InChIKey is JYNHLQQJZPKKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O3/c1-22-8-12-6-14(21)20(10-19-12)7-11-4-2-3-5-13(11)23-9-15(16,17)18/h2-6,10H,7-9H2,1H3.
What are the key properties of 6-(methoxymethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrimidin-4-one?
6-(methoxymethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrimidin-4-one has a molecular weight of 328.29 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methoxymethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 71846440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).