methyl 3-fluoro-4-[(2-methyl-6-oxo-5-phenylpyrimidin-1-yl)methyl]benzoate

C20H17FN2O3 — CID 178112157

IUPACmethyl 3-fluoro-4-[(2-methyl-6-oxo-5-phenylpyrimidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(C)ncc(-c3ccccc3)c2=O)c(F)c1
InChIInChI=1S/C20H17FN2O3/c1-13-22-11-17(14-6-4-3-5-7-14)19(24)23(13)12-16-9-8-15(10-18(16)21)20(25)26-2/h3-11H,12H2,1-2H3
InChIKeyNQMTZETXGTVQFY-UHFFFAOYSA-N
MW352.37 g/mol
LogP3.19
Rot. Bonds4

About methyl 3-fluoro-4-[(2-methyl-6-oxo-5-phenylpyrimidin-1-yl)methyl]benzoate

methyl 3-fluoro-4-[(2-methyl-6-oxo-5-phenylpyrimidin-1-yl)methyl]benzoate (PubChem CID 178112157) has the molecular formula C20H17FN2O3 and a molecular weight of 352.37 g/mol. Its IUPAC name is methyl 3-fluoro-4-[(2-methyl-6-oxo-5-phenylpyrimidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[(2-methyl-6-oxo-5-phenylpyrimidin-1-yl)methyl]benzoate
PubChem CID178112157
Molecular FormulaC20H17FN2O3
Molecular Weight352.37 g/mol
Exact Mass352.12
IUPAC Namemethyl 3-fluoro-4-[(2-methyl-6-oxo-5-phenylpyrimidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(C)ncc(-c3ccccc3)c2=O)c(F)c1
InChIInChI=1S/C20H17FN2O3/c1-13-22-11-17(14-6-4-3-5-7-14)19(24)23(13)12-16-9-8-15(10-18(16)21)20(25)26-2/h3-11H,12H2,1-2H3
InChIKeyNQMTZETXGTVQFY-UHFFFAOYSA-N
XLogP3.19
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-[(2-methyl-6-oxo-5-phenylpyrimidin-1-yl)methyl]benzoate?
The IUPAC name of methyl 3-fluoro-4-[(2-methyl-6-oxo-5-phenylpyrimidin-1-yl)methyl]benzoate (CID 178112157) is methyl 3-fluoro-4-[(2-methyl-6-oxo-5-phenylpyrimidin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 3-fluoro-4-[(2-methyl-6-oxo-5-phenylpyrimidin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 3-fluoro-4-[(2-methyl-6-oxo-5-phenylpyrimidin-1-yl)methyl]benzoate is COC(=O)c1ccc(Cn2c(C)ncc(-c3ccccc3)c2=O)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-[(2-methyl-6-oxo-5-phenylpyrimidin-1-yl)methyl]benzoate?
The InChIKey is NQMTZETXGTVQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O3/c1-13-22-11-17(14-6-4-3-5-7-14)19(24)23(13)12-16-9-8-15(10-18(16)21)20(25)26-2/h3-11H,12H2,1-2H3.
What are the key properties of methyl 3-fluoro-4-[(2-methyl-6-oxo-5-phenylpyrimidin-1-yl)methyl]benzoate?
methyl 3-fluoro-4-[(2-methyl-6-oxo-5-phenylpyrimidin-1-yl)methyl]benzoate has a molecular weight of 352.37 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-[(2-methyl-6-oxo-5-phenylpyrimidin-1-yl)methyl]benzoate is sourced from PubChem (CID 178112157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).