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

C8H9F3N2O3 — CID 136661158

IUPAC4-(dimethoxymethyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCOC(OC)c1cc(=O)[nH]c(C(F)(F)F)n1
InChIInChI=1S/C8H9F3N2O3/c1-15-6(16-2)4-3-5(14)13-7(12-4)8(9,10)11/h3,6H,1-2H3,(H,12,13,14)
InChIKeyZRXSNSIVVTXLFF-UHFFFAOYSA-N
MW238.16 g/mol
LogP1.08
Rot. Bonds3

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

4-(dimethoxymethyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136661158) has the molecular formula C8H9F3N2O3 and a molecular weight of 238.16 g/mol. Its IUPAC name is 4-(dimethoxymethyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(dimethoxymethyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136661158
Molecular FormulaC8H9F3N2O3
Molecular Weight238.16 g/mol
Exact Mass238.06
IUPAC Name4-(dimethoxymethyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCOC(OC)c1cc(=O)[nH]c(C(F)(F)F)n1
InChIInChI=1S/C8H9F3N2O3/c1-15-6(16-2)4-3-5(14)13-7(12-4)8(9,10)11/h3,6H,1-2H3,(H,12,13,14)
InChIKeyZRXSNSIVVTXLFF-UHFFFAOYSA-N
XLogP1.08
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethoxymethyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(dimethoxymethyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136661158) is 4-(dimethoxymethyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(dimethoxymethyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(dimethoxymethyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one is COC(OC)c1cc(=O)[nH]c(C(F)(F)F)n1.
What is the InChIKey of 4-(dimethoxymethyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is ZRXSNSIVVTXLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O3/c1-15-6(16-2)4-3-5(14)13-7(12-4)8(9,10)11/h3,6H,1-2H3,(H,12,13,14).
What are the key properties of 4-(dimethoxymethyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one?
4-(dimethoxymethyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 238.16 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethoxymethyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136661158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).