3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,6-dimethylpyrimidin-4-one

C16H15FN2O2 — CID 79699488

IUPAC3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2cc(F)cc(C#CCO)c2)c(C)n1
InChIInChI=1S/C16H15FN2O2/c1-11-6-16(21)19(12(2)18-11)10-14-7-13(4-3-5-20)8-15(17)9-14/h6-9,20H,5,10H2,1-2H3
InChIKeyXYACHOBAUJXBHU-UHFFFAOYSA-N
MW286.31 g/mol
LogP1.39
Rot. Bonds2

About 3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,6-dimethylpyrimidin-4-one

3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,6-dimethylpyrimidin-4-one (PubChem CID 79699488) has the molecular formula C16H15FN2O2 and a molecular weight of 286.31 g/mol. Its IUPAC name is 3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,6-dimethylpyrimidin-4-one
PubChem CID79699488
Molecular FormulaC16H15FN2O2
Molecular Weight286.31 g/mol
Exact Mass286.11
IUPAC Name3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2cc(F)cc(C#CCO)c2)c(C)n1
InChIInChI=1S/C16H15FN2O2/c1-11-6-16(21)19(12(2)18-11)10-14-7-13(4-3-5-20)8-15(17)9-14/h6-9,20H,5,10H2,1-2H3
InChIKeyXYACHOBAUJXBHU-UHFFFAOYSA-N
XLogP1.39
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,6-dimethylpyrimidin-4-one (CID 79699488) is 3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(Cc2cc(F)cc(C#CCO)c2)c(C)n1.
What is the InChIKey of 3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is XYACHOBAUJXBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2/c1-11-6-16(21)19(12(2)18-11)10-14-7-13(4-3-5-20)8-15(17)9-14/h6-9,20H,5,10H2,1-2H3.
What are the key properties of 3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,6-dimethylpyrimidin-4-one?
3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 286.31 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 79699488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).