methyl 3-fluoro-5-(5-methyl-6-oxo-1H-pyrimidin-4-yl)benzoate

C13H11FN2O3 — CID 136770482

IUPACmethyl 3-fluoro-5-(5-methyl-6-oxo-1H-pyrimidin-4-yl)benzoate
SMILESCOC(=O)c1cc(F)cc(-c2nc[nH]c(=O)c2C)c1
InChIInChI=1S/C13H11FN2O3/c1-7-11(15-6-16-12(7)17)8-3-9(13(18)19-2)5-10(14)4-8/h3-6H,1-2H3,(H,15,16,17)
InChIKeyDYKGIXIQSFVUAW-UHFFFAOYSA-N
MW262.24 g/mol
LogP1.67
Rot. Bonds2

About methyl 3-fluoro-5-(5-methyl-6-oxo-1H-pyrimidin-4-yl)benzoate

methyl 3-fluoro-5-(5-methyl-6-oxo-1H-pyrimidin-4-yl)benzoate (PubChem CID 136770482) has the molecular formula C13H11FN2O3 and a molecular weight of 262.24 g/mol. Its IUPAC name is methyl 3-fluoro-5-(5-methyl-6-oxo-1H-pyrimidin-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-5-(5-methyl-6-oxo-1H-pyrimidin-4-yl)benzoate
PubChem CID136770482
Molecular FormulaC13H11FN2O3
Molecular Weight262.24 g/mol
Exact Mass262.08
IUPAC Namemethyl 3-fluoro-5-(5-methyl-6-oxo-1H-pyrimidin-4-yl)benzoate
SMILESCOC(=O)c1cc(F)cc(-c2nc[nH]c(=O)c2C)c1
InChIInChI=1S/C13H11FN2O3/c1-7-11(15-6-16-12(7)17)8-3-9(13(18)19-2)5-10(14)4-8/h3-6H,1-2H3,(H,15,16,17)
InChIKeyDYKGIXIQSFVUAW-UHFFFAOYSA-N
XLogP1.67
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-fluoro-5-(5-methyl-6-oxo-1H-pyrimidin-4-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-5-(5-methyl-6-oxo-1H-pyrimidin-4-yl)benzoate?
The IUPAC name of methyl 3-fluoro-5-(5-methyl-6-oxo-1H-pyrimidin-4-yl)benzoate (CID 136770482) is methyl 3-fluoro-5-(5-methyl-6-oxo-1H-pyrimidin-4-yl)benzoate.
What is the SMILES notation for methyl 3-fluoro-5-(5-methyl-6-oxo-1H-pyrimidin-4-yl)benzoate?
The canonical SMILES for methyl 3-fluoro-5-(5-methyl-6-oxo-1H-pyrimidin-4-yl)benzoate is COC(=O)c1cc(F)cc(-c2nc[nH]c(=O)c2C)c1.
What is the InChIKey of methyl 3-fluoro-5-(5-methyl-6-oxo-1H-pyrimidin-4-yl)benzoate?
The InChIKey is DYKGIXIQSFVUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O3/c1-7-11(15-6-16-12(7)17)8-3-9(13(18)19-2)5-10(14)4-8/h3-6H,1-2H3,(H,15,16,17).
What are the key properties of methyl 3-fluoro-5-(5-methyl-6-oxo-1H-pyrimidin-4-yl)benzoate?
methyl 3-fluoro-5-(5-methyl-6-oxo-1H-pyrimidin-4-yl)benzoate has a molecular weight of 262.24 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-5-(5-methyl-6-oxo-1H-pyrimidin-4-yl)benzoate is sourced from PubChem (CID 136770482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).