[2-fluoro-5-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]boronic acid

C13H14BFN2O4 — CID 79370901

IUPAC[2-fluoro-5-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]boronic acid
SMILESCOc1nc(C)cc(=O)n1Cc1ccc(F)c(B(O)O)c1
InChIInChI=1S/C13H14BFN2O4/c1-8-5-12(18)17(13(16-8)21-2)7-9-3-4-11(15)10(6-9)14(19)20/h3-6,19-20H,7H2,1-2H3
InChIKeyYGMLBQBRDLNLGR-UHFFFAOYSA-N
MW292.08 g/mol
LogP-0.57
Rot. Bonds4

About [2-fluoro-5-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]boronic acid

[2-fluoro-5-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]boronic acid (PubChem CID 79370901) has the molecular formula C13H14BFN2O4 and a molecular weight of 292.08 g/mol. Its IUPAC name is [2-fluoro-5-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-fluoro-5-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]boronic acid
PubChem CID79370901
Molecular FormulaC13H14BFN2O4
Molecular Weight292.08 g/mol
Exact Mass292.10
IUPAC Name[2-fluoro-5-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]boronic acid
SMILESCOc1nc(C)cc(=O)n1Cc1ccc(F)c(B(O)O)c1
InChIInChI=1S/C13H14BFN2O4/c1-8-5-12(18)17(13(16-8)21-2)7-9-3-4-11(15)10(6-9)14(19)20/h3-6,19-20H,7H2,1-2H3
InChIKeyYGMLBQBRDLNLGR-UHFFFAOYSA-N
XLogP-0.57
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.08
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]boronic acid?
The IUPAC name of [2-fluoro-5-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]boronic acid (CID 79370901) is [2-fluoro-5-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [2-fluoro-5-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [2-fluoro-5-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]boronic acid is COc1nc(C)cc(=O)n1Cc1ccc(F)c(B(O)O)c1.
What is the InChIKey of [2-fluoro-5-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]boronic acid?
The InChIKey is YGMLBQBRDLNLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BFN2O4/c1-8-5-12(18)17(13(16-8)21-2)7-9-3-4-11(15)10(6-9)14(19)20/h3-6,19-20H,7H2,1-2H3.
What are the key properties of [2-fluoro-5-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]boronic acid?
[2-fluoro-5-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]boronic acid has a molecular weight of 292.08 g/mol, XLogP of -0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 79370901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).