methyl 4-(2-chloropyrimidin-4-yl)-2-fluorobenzoate

C12H8ClFN2O2 — CID 24901964

IUPACmethyl 4-(2-chloropyrimidin-4-yl)-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2ccnc(Cl)n2)cc1F
InChIInChI=1S/C12H8ClFN2O2/c1-18-11(17)8-3-2-7(6-9(8)14)10-4-5-15-12(13)16-10/h2-6H,1H3
InChIKeyKSUVBQPNGBOXIG-UHFFFAOYSA-N
MW266.66 g/mol
LogP2.72
Rot. Bonds2

About methyl 4-(2-chloropyrimidin-4-yl)-2-fluorobenzoate

methyl 4-(2-chloropyrimidin-4-yl)-2-fluorobenzoate (PubChem CID 24901964) has the molecular formula C12H8ClFN2O2 and a molecular weight of 266.66 g/mol. Its IUPAC name is methyl 4-(2-chloropyrimidin-4-yl)-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-(2-chloropyrimidin-4-yl)-2-fluorobenzoate
PubChem CID24901964
Molecular FormulaC12H8ClFN2O2
Molecular Weight266.66 g/mol
Exact Mass266.03
IUPAC Namemethyl 4-(2-chloropyrimidin-4-yl)-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2ccnc(Cl)n2)cc1F
InChIInChI=1S/C12H8ClFN2O2/c1-18-11(17)8-3-2-7(6-9(8)14)10-4-5-15-12(13)16-10/h2-6H,1H3
InChIKeyKSUVBQPNGBOXIG-UHFFFAOYSA-N
XLogP2.72
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.66
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3-Fluoro-4-methylphenyl)pyrimidine-4-carboxylic acid
CID 71282761
4-(5-Heptylpyrimidin-2-yl)benzoic acid
CID 13765519
Methyl 2-[(2-chloropyrimidin-4-yl)amino]benzoate
CID 1713300
4-(Pyrimidin-2-yl)benzoic acid
CID 1514324
Methyl 4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoate
CID 17748019
Ethyl 2,4-diphenyl-5-pyrimidinecarboxylate
CID 1487223
4-[2-(Phenylamino)-4-pyrimidinyl]benzoic acid
CID 44453852
4-(2-Aminopyrimidin-4-yl)-2-cyclopentylbenzoic acid
CID 164612452
2-Cyclopentyl-4-pyrimidin-4-ylbenzoic acid
CID 164626365
methyl 4-(1H-imidazo[4,5-c]pyridin-1-ylmethyl)benzoate
CID 852091
[2-[(4-Methylpyrimidin-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 2099678
3-[[4-(3-Pyridinyl)-2-pyrimidinyl]amino]benzoic acid methyl ester
CID 11438191

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloropyrimidin-4-yl)-2-fluorobenzoate?
The IUPAC name of methyl 4-(2-chloropyrimidin-4-yl)-2-fluorobenzoate (CID 24901964) is methyl 4-(2-chloropyrimidin-4-yl)-2-fluorobenzoate.
What is the SMILES notation for methyl 4-(2-chloropyrimidin-4-yl)-2-fluorobenzoate?
The canonical SMILES for methyl 4-(2-chloropyrimidin-4-yl)-2-fluorobenzoate is COC(=O)c1ccc(-c2ccnc(Cl)n2)cc1F.
What is the InChIKey of methyl 4-(2-chloropyrimidin-4-yl)-2-fluorobenzoate?
The InChIKey is KSUVBQPNGBOXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN2O2/c1-18-11(17)8-3-2-7(6-9(8)14)10-4-5-15-12(13)16-10/h2-6H,1H3.
What are the key properties of methyl 4-(2-chloropyrimidin-4-yl)-2-fluorobenzoate?
methyl 4-(2-chloropyrimidin-4-yl)-2-fluorobenzoate has a molecular weight of 266.66 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloropyrimidin-4-yl)-2-fluorobenzoate is sourced from PubChem (CID 24901964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).