3-(2-fluoro-3-methoxyphenyl)-2-hydroxy-1-methylpyrido[1,2-a]pyrimidin-1-ium-4-one

C16H14FN2O3+ — CID 150716211

IUPAC3-(2-fluoro-3-methoxyphenyl)-2-hydroxy-1-methylpyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESCOc1cccc(-c2c(O)[n+](C)c3ccccn3c2=O)c1F
InChIInChI=1S/C16H13FN2O3/c1-18-12-8-3-4-9-19(12)16(21)13(15(18)20)10-6-5-7-11(22-2)14(10)17/h3-9H,1-2H3/p+1
InChIKeyJOXVUUMZGPOJIA-UHFFFAOYSA-O
MW301.30 g/mol
LogP1.64
Rot. Bonds2

About 3-(2-fluoro-3-methoxyphenyl)-2-hydroxy-1-methylpyrido[1,2-a]pyrimidin-1-ium-4-one

3-(2-fluoro-3-methoxyphenyl)-2-hydroxy-1-methylpyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 150716211) has the molecular formula C16H14FN2O3+ and a molecular weight of 301.30 g/mol. Its IUPAC name is 3-(2-fluoro-3-methoxyphenyl)-2-hydroxy-1-methylpyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

Compound Name3-(2-fluoro-3-methoxyphenyl)-2-hydroxy-1-methylpyrido[1,2-a]pyrimidin-1-ium-4-one
PubChem CID150716211
Molecular FormulaC16H14FN2O3+
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name3-(2-fluoro-3-methoxyphenyl)-2-hydroxy-1-methylpyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESCOc1cccc(-c2c(O)[n+](C)c3ccccn3c2=O)c1F
InChIInChI=1S/C16H13FN2O3/c1-18-12-8-3-4-9-19(12)16(21)13(15(18)20)10-6-5-7-11(22-2)14(10)17/h3-9H,1-2H3/p+1
InChIKeyJOXVUUMZGPOJIA-UHFFFAOYSA-O
XLogP1.64
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-hydroxy-6-methylpyrimidin-1-ium-4-one
CID 162614703
2-(2-fluorophenyl)benzene-1,3-diol;2-(2-fluorophenyl)-1,3-dimethoxybenzene
CID 159382015
2-(2-amino-2-phenylethyl)-6-[(2,6-difluorophenyl)methyl]-4-(2-fluoro-3-methoxyphenyl)-5-methylpyridazin-3-one
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CID 83129806

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-3-methoxyphenyl)-2-hydroxy-1-methylpyrido[1,2-a]pyrimidin-1-ium-4-one?
The IUPAC name of 3-(2-fluoro-3-methoxyphenyl)-2-hydroxy-1-methylpyrido[1,2-a]pyrimidin-1-ium-4-one (CID 150716211) is 3-(2-fluoro-3-methoxyphenyl)-2-hydroxy-1-methylpyrido[1,2-a]pyrimidin-1-ium-4-one.
What is the SMILES notation for 3-(2-fluoro-3-methoxyphenyl)-2-hydroxy-1-methylpyrido[1,2-a]pyrimidin-1-ium-4-one?
The canonical SMILES for 3-(2-fluoro-3-methoxyphenyl)-2-hydroxy-1-methylpyrido[1,2-a]pyrimidin-1-ium-4-one is COc1cccc(-c2c(O)[n+](C)c3ccccn3c2=O)c1F.
What is the InChIKey of 3-(2-fluoro-3-methoxyphenyl)-2-hydroxy-1-methylpyrido[1,2-a]pyrimidin-1-ium-4-one?
The InChIKey is JOXVUUMZGPOJIA-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H13FN2O3/c1-18-12-8-3-4-9-19(12)16(21)13(15(18)20)10-6-5-7-11(22-2)14(10)17/h3-9H,1-2H3/p+1.
What are the key properties of 3-(2-fluoro-3-methoxyphenyl)-2-hydroxy-1-methylpyrido[1,2-a]pyrimidin-1-ium-4-one?
3-(2-fluoro-3-methoxyphenyl)-2-hydroxy-1-methylpyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 301.30 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-3-methoxyphenyl)-2-hydroxy-1-methylpyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 150716211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).