methyl 4-fluoro-2-pyrimidin-4-ylbenzoate

C12H9FN2O2 — CID 155344019

IUPACmethyl 4-fluoro-2-pyrimidin-4-ylbenzoate
SMILESCOC(=O)c1ccc(F)cc1-c1ccncn1
InChIInChI=1S/C12H9FN2O2/c1-17-12(16)9-3-2-8(13)6-10(9)11-4-5-14-7-15-11/h2-7H,1H3
InChIKeySXYULMNBLGXYNN-UHFFFAOYSA-N
MW232.21 g/mol
LogP2.07
Rot. Bonds2

About methyl 4-fluoro-2-pyrimidin-4-ylbenzoate

methyl 4-fluoro-2-pyrimidin-4-ylbenzoate (PubChem CID 155344019) has the molecular formula C12H9FN2O2 and a molecular weight of 232.21 g/mol. Its IUPAC name is methyl 4-fluoro-2-pyrimidin-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-pyrimidin-4-ylbenzoate
PubChem CID155344019
Molecular FormulaC12H9FN2O2
Molecular Weight232.21 g/mol
Exact Mass232.06
IUPAC Namemethyl 4-fluoro-2-pyrimidin-4-ylbenzoate
SMILESCOC(=O)c1ccc(F)cc1-c1ccncn1
InChIInChI=1S/C12H9FN2O2/c1-17-12(16)9-3-2-8(13)6-10(9)11-4-5-14-7-15-11/h2-7H,1H3
InChIKeySXYULMNBLGXYNN-UHFFFAOYSA-N
XLogP2.07
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-fluoro-2-methoxyphenyl)pyrimidine
CID 141365926
methyl 2-(2,6-dichlorophenyl)-4-fluorobenzoate
CID 119013650
methyl 4-fluoro-2-(methoxymethyl)benzoate
CID 21075354
methyl 4-(2,5-difluorophenyl)-2-fluorobenzoate
CID 75488422
methyl 5-pyrimidin-4-ylfuran-2-carboxylate
CID 118477544
methyl 2-(2,3-dichlorophenyl)-4-fluorobenzoate
CID 134617679
methyl 2-amino-4-fluoro-5-pyrimidin-4-ylsulfanylbenzoate
CID 63697305
methyl 2,4-dipyridin-4-ylbenzoate
CID 46317525
2-[4-(4-fluoro-2-pyrimidin-4-ylphenoxy)piperidin-1-yl]-N-methylacetamide
CID 139383917
methyl 5-fluoro-2-(2-methyl-1,2,4-triazol-3-yl)benzoate
CID 58541909
methyl 2-pyrimidin-4-yl-1H-imidazole-5-carboxylate
CID 63989948
methyl 2,4-difluoro-5-(pyrimidin-4-ylmethylamino)benzoate
CID 62747471

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-pyrimidin-4-ylbenzoate?
The IUPAC name of methyl 4-fluoro-2-pyrimidin-4-ylbenzoate (CID 155344019) is methyl 4-fluoro-2-pyrimidin-4-ylbenzoate.
What is the SMILES notation for methyl 4-fluoro-2-pyrimidin-4-ylbenzoate?
The canonical SMILES for methyl 4-fluoro-2-pyrimidin-4-ylbenzoate is COC(=O)c1ccc(F)cc1-c1ccncn1.
What is the InChIKey of methyl 4-fluoro-2-pyrimidin-4-ylbenzoate?
The InChIKey is SXYULMNBLGXYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O2/c1-17-12(16)9-3-2-8(13)6-10(9)11-4-5-14-7-15-11/h2-7H,1H3.
What are the key properties of methyl 4-fluoro-2-pyrimidin-4-ylbenzoate?
methyl 4-fluoro-2-pyrimidin-4-ylbenzoate has a molecular weight of 232.21 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-pyrimidin-4-ylbenzoate is sourced from PubChem (CID 155344019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).