4-(2-bromo-4-fluorophenoxy)-2-methylpyrimidine-5-carboxylic acid

C12H8BrFN2O3 — CID 114213818

IUPAC4-(2-bromo-4-fluorophenoxy)-2-methylpyrimidine-5-carboxylic acid
SMILESCc1ncc(C(=O)O)c(Oc2ccc(F)cc2Br)n1
InChIInChI=1S/C12H8BrFN2O3/c1-6-15-5-8(12(17)18)11(16-6)19-10-3-2-7(14)4-9(10)13/h2-5H,1H3,(H,17,18)
InChIKeyVFIXTAYEOWIXQZ-UHFFFAOYSA-N
MW327.11 g/mol
LogP3.18
Rot. Bonds3

About 4-(2-bromo-4-fluorophenoxy)-2-methylpyrimidine-5-carboxylic acid

4-(2-bromo-4-fluorophenoxy)-2-methylpyrimidine-5-carboxylic acid (PubChem CID 114213818) has the molecular formula C12H8BrFN2O3 and a molecular weight of 327.11 g/mol. Its IUPAC name is 4-(2-bromo-4-fluorophenoxy)-2-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-bromo-4-fluorophenoxy)-2-methylpyrimidine-5-carboxylic acid
PubChem CID114213818
Molecular FormulaC12H8BrFN2O3
Molecular Weight327.11 g/mol
Exact Mass325.97
IUPAC Name4-(2-bromo-4-fluorophenoxy)-2-methylpyrimidine-5-carboxylic acid
SMILESCc1ncc(C(=O)O)c(Oc2ccc(F)cc2Br)n1
InChIInChI=1S/C12H8BrFN2O3/c1-6-15-5-8(12(17)18)11(16-6)19-10-3-2-7(14)4-9(10)13/h2-5H,1H3,(H,17,18)
InChIKeyVFIXTAYEOWIXQZ-UHFFFAOYSA-N
XLogP3.18
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.11
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-bromo-2-methylphenoxy)-2-methylpyrimidine-5-carboxylic acid
CID 114213953
4-(2-bromo-4-fluorophenoxy)-2-methylpyrimidine
CID 62785834
6-(2-bromo-4-fluorophenoxy)pyridine-3-carboxylic acid
CID 16784195
4-(2-bromophenoxy)-2-phenylpyrimidine-5-carboxylic acid
CID 11855343
2-(2-bromo-4-cyanophenoxy)-5-fluorobenzoic acid
CID 82801775
3-(2-bromo-4-fluorophenoxy)pyrazine-2-carboxamide
CID 55103097
[6-(2-bromo-4-fluorophenoxy)-5-methyl-3-pyridinyl]methanol
CID 80629216
methyl 2-(2-bromo-4-fluorophenoxy)pyridine-3-carboxylate
CID 60722701
5-bromo-2-(2-bromo-4-fluorophenoxy)-4-methylpyridine
CID 114869079
2-[(2-bromo-4-fluorophenoxy)methyl]-5-fluorobenzoic acid
CID 63292656
2-(2-bromo-5-fluorophenyl)-4-methylpyrimidine-5-carboxylic acid
CID 107923912
2-(2-bromo-4-fluorophenoxy)-N'-hydroxy-6-methylpyridine-3-carboximidamide
CID 76916330

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-fluorophenoxy)-2-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-(2-bromo-4-fluorophenoxy)-2-methylpyrimidine-5-carboxylic acid (CID 114213818) is 4-(2-bromo-4-fluorophenoxy)-2-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(2-bromo-4-fluorophenoxy)-2-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(2-bromo-4-fluorophenoxy)-2-methylpyrimidine-5-carboxylic acid is Cc1ncc(C(=O)O)c(Oc2ccc(F)cc2Br)n1.
What is the InChIKey of 4-(2-bromo-4-fluorophenoxy)-2-methylpyrimidine-5-carboxylic acid?
The InChIKey is VFIXTAYEOWIXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2O3/c1-6-15-5-8(12(17)18)11(16-6)19-10-3-2-7(14)4-9(10)13/h2-5H,1H3,(H,17,18).
What are the key properties of 4-(2-bromo-4-fluorophenoxy)-2-methylpyrimidine-5-carboxylic acid?
4-(2-bromo-4-fluorophenoxy)-2-methylpyrimidine-5-carboxylic acid has a molecular weight of 327.11 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-fluorophenoxy)-2-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 114213818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).