1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methylpyrimidin-2-one

C16H15FN2O2 — CID 63206092

IUPAC1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methylpyrimidin-2-one
SMILESCc1cnc(=O)n(Cc2ccc(F)cc2C#CCCO)c1
InChIInChI=1S/C16H15FN2O2/c1-12-9-18-16(21)19(10-12)11-14-5-6-15(17)8-13(14)4-2-3-7-20/h5-6,8-10,20H,3,7,11H2,1H3
InChIKeyOEBVBOGEVTZGOU-UHFFFAOYSA-N
MW286.31 g/mol
LogP1.47
Rot. Bonds3

About 1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methylpyrimidin-2-one

1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methylpyrimidin-2-one (PubChem CID 63206092) has the molecular formula C16H15FN2O2 and a molecular weight of 286.31 g/mol. Its IUPAC name is 1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methylpyrimidin-2-one.

Molecular Properties

Compound Name1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methylpyrimidin-2-one
PubChem CID63206092
Molecular FormulaC16H15FN2O2
Molecular Weight286.31 g/mol
Exact Mass286.11
IUPAC Name1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methylpyrimidin-2-one
SMILESCc1cnc(=O)n(Cc2ccc(F)cc2C#CCCO)c1
InChIInChI=1S/C16H15FN2O2/c1-12-9-18-16(21)19(10-12)11-14-5-6-15(17)8-13(14)4-2-3-7-20/h5-6,8-10,20H,3,7,11H2,1H3
InChIKeyOEBVBOGEVTZGOU-UHFFFAOYSA-N
XLogP1.47
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(aminomethyl)-4-fluorophenyl]methyl]-5-methylpyrimidin-2-one
CID 63289220
1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-5-methylpyrimidin-2-one
CID 63206047
3-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one
CID 55206177
2-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]isoindole-1,3-dione
CID 131057841
1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-5-methylpyrimidin-2-one
CID 63206045
1-[2-(2,4-difluorophenyl)-2-oxoethyl]-5-methylpyrimidin-2-one
CID 55164000
4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorophenyl]but-3-yn-1-ol
CID 63458608
1-[(2-amino-4-chlorophenyl)methyl]-5-methylpyrimidin-2-one
CID 63206023
3-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrimidin-4-one
CID 63770419
4-[2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol
CID 83219732
1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methylpyrrolidin-3-ol
CID 103357996
1-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 103500812

Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methylpyrimidin-2-one?
The IUPAC name of 1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methylpyrimidin-2-one (CID 63206092) is 1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methylpyrimidin-2-one.
What is the SMILES notation for 1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methylpyrimidin-2-one?
The canonical SMILES for 1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methylpyrimidin-2-one is Cc1cnc(=O)n(Cc2ccc(F)cc2C#CCCO)c1.
What is the InChIKey of 1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methylpyrimidin-2-one?
The InChIKey is OEBVBOGEVTZGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2/c1-12-9-18-16(21)19(10-12)11-14-5-6-15(17)8-13(14)4-2-3-7-20/h5-6,8-10,20H,3,7,11H2,1H3.
What are the key properties of 1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methylpyrimidin-2-one?
1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methylpyrimidin-2-one has a molecular weight of 286.31 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methylpyrimidin-2-one is sourced from PubChem (CID 63206092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).