4-(phenylmethoxymethyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one

C13H11F3N2O2 — CID 137146916

IUPAC4-(phenylmethoxymethyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(COCc2ccccc2)nc(C(F)(F)F)[nH]1
InChIInChI=1S/C13H11F3N2O2/c14-13(15,16)12-17-10(6-11(19)18-12)8-20-7-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,17,18,19)
InChIKeyPDYMTGLFUVTLLB-UHFFFAOYSA-N
MW284.24 g/mol
LogP2.51
Rot. Bonds4

About 4-(phenylmethoxymethyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one

4-(phenylmethoxymethyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 137146916) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is 4-(phenylmethoxymethyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(phenylmethoxymethyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID137146916
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name4-(phenylmethoxymethyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(COCc2ccccc2)nc(C(F)(F)F)[nH]1
InChIInChI=1S/C13H11F3N2O2/c14-13(15,16)12-17-10(6-11(19)18-12)8-20-7-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,17,18,19)
InChIKeyPDYMTGLFUVTLLB-UHFFFAOYSA-N
XLogP2.51
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(phenylmethoxymethyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(phenylmethoxymethyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one (CID 137146916) is 4-(phenylmethoxymethyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(phenylmethoxymethyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(phenylmethoxymethyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1cc(COCc2ccccc2)nc(C(F)(F)F)[nH]1.
What is the InChIKey of 4-(phenylmethoxymethyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is PDYMTGLFUVTLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c14-13(15,16)12-17-10(6-11(19)18-12)8-20-7-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,17,18,19).
What are the key properties of 4-(phenylmethoxymethyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one?
4-(phenylmethoxymethyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 284.24 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(phenylmethoxymethyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137146916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).