2-(5-fluoropyrimidin-2-yl)oxy-5-methylbenzoic acid

C12H9FN2O3 — CID 104606523

IUPAC2-(5-fluoropyrimidin-2-yl)oxy-5-methylbenzoic acid
SMILESCc1ccc(Oc2ncc(F)cn2)c(C(=O)O)c1
InChIInChI=1S/C12H9FN2O3/c1-7-2-3-10(9(4-7)11(16)17)18-12-14-5-8(13)6-15-12/h2-6H,1H3,(H,16,17)
InChIKeyKBBJUSMWQRCIDI-UHFFFAOYSA-N
MW248.21 g/mol
LogP2.41
Rot. Bonds3

About 2-(5-fluoropyrimidin-2-yl)oxy-5-methylbenzoic acid

2-(5-fluoropyrimidin-2-yl)oxy-5-methylbenzoic acid (PubChem CID 104606523) has the molecular formula C12H9FN2O3 and a molecular weight of 248.21 g/mol. Its IUPAC name is 2-(5-fluoropyrimidin-2-yl)oxy-5-methylbenzoic acid.

Molecular Properties

Compound Name2-(5-fluoropyrimidin-2-yl)oxy-5-methylbenzoic acid
PubChem CID104606523
Molecular FormulaC12H9FN2O3
Molecular Weight248.21 g/mol
Exact Mass248.06
IUPAC Name2-(5-fluoropyrimidin-2-yl)oxy-5-methylbenzoic acid
SMILESCc1ccc(Oc2ncc(F)cn2)c(C(=O)O)c1
InChIInChI=1S/C12H9FN2O3/c1-7-2-3-10(9(4-7)11(16)17)18-12-14-5-8(13)6-15-12/h2-6H,1H3,(H,16,17)
InChIKeyKBBJUSMWQRCIDI-UHFFFAOYSA-N
XLogP2.41
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenoxy)-5-methylbenzoic acid
CID 22767862
5-methyl-2-quinazolin-2-yloxybenzoic acid
CID 114789657
3-(5-fluoropyrimidin-2-yl)oxy-4-methylbenzoic acid
CID 113432161
2-(3-bromo-5-fluorophenoxy)-5-methylbenzoic acid
CID 81331429
2-(3,5-dimethylphenoxy)-5-methylbenzoic acid
CID 55192437
4-methyl-2-pyrimidin-2-yloxybenzoic acid
CID 61395843
5-methyl-2-(6-methylpyrimidin-4-yl)oxybenzoic acid
CID 61396364
3-(5-methylpyrimidin-2-yl)oxynaphthalene-2-carboxylic acid
CID 63206053
2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-5-methylbenzoic acid
CID 105363214
2-(2-fluoroethoxy)-5-methylbenzoic acid
CID 51357094
2-aminooxy-5-methylbenzoic acid
CID 154678313
5-methyl-2-(1-methylpyrazol-4-yl)oxybenzoic acid
CID 116792581

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoropyrimidin-2-yl)oxy-5-methylbenzoic acid?
The IUPAC name of 2-(5-fluoropyrimidin-2-yl)oxy-5-methylbenzoic acid (CID 104606523) is 2-(5-fluoropyrimidin-2-yl)oxy-5-methylbenzoic acid.
What is the SMILES notation for 2-(5-fluoropyrimidin-2-yl)oxy-5-methylbenzoic acid?
The canonical SMILES for 2-(5-fluoropyrimidin-2-yl)oxy-5-methylbenzoic acid is Cc1ccc(Oc2ncc(F)cn2)c(C(=O)O)c1.
What is the InChIKey of 2-(5-fluoropyrimidin-2-yl)oxy-5-methylbenzoic acid?
The InChIKey is KBBJUSMWQRCIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O3/c1-7-2-3-10(9(4-7)11(16)17)18-12-14-5-8(13)6-15-12/h2-6H,1H3,(H,16,17).
What are the key properties of 2-(5-fluoropyrimidin-2-yl)oxy-5-methylbenzoic acid?
2-(5-fluoropyrimidin-2-yl)oxy-5-methylbenzoic acid has a molecular weight of 248.21 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoropyrimidin-2-yl)oxy-5-methylbenzoic acid is sourced from PubChem (CID 104606523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).