2-(3-bromo-5-fluorophenoxy)-6-methylpyrimidine-4-carboxylic acid

C12H8BrFN2O3 — CID 107554983

IUPAC2-(3-bromo-5-fluorophenoxy)-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(Oc2cc(F)cc(Br)c2)n1
InChIInChI=1S/C12H8BrFN2O3/c1-6-2-10(11(17)18)16-12(15-6)19-9-4-7(13)3-8(14)5-9/h2-5H,1H3,(H,17,18)
InChIKeyBPSHEPLMTDGLGZ-UHFFFAOYSA-N
MW327.11 g/mol
LogP3.18
Rot. Bonds3

About 2-(3-bromo-5-fluorophenoxy)-6-methylpyrimidine-4-carboxylic acid

2-(3-bromo-5-fluorophenoxy)-6-methylpyrimidine-4-carboxylic acid (PubChem CID 107554983) has the molecular formula C12H8BrFN2O3 and a molecular weight of 327.11 g/mol. Its IUPAC name is 2-(3-bromo-5-fluorophenoxy)-6-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromo-5-fluorophenoxy)-6-methylpyrimidine-4-carboxylic acid
PubChem CID107554983
Molecular FormulaC12H8BrFN2O3
Molecular Weight327.11 g/mol
Exact Mass325.97
IUPAC Name2-(3-bromo-5-fluorophenoxy)-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(Oc2cc(F)cc(Br)c2)n1
InChIInChI=1S/C12H8BrFN2O3/c1-6-2-10(11(17)18)16-12(15-6)19-9-4-7(13)3-8(14)5-9/h2-5H,1H3,(H,17,18)
InChIKeyBPSHEPLMTDGLGZ-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

2-(4-bromophenoxy)-6-methylpyrimidine-4-carboxylic acid
CID 107554676
2-[(5-bromo-3-pyridinyl)oxy]-6-methylpyrimidine-4-carboxylic acid
CID 107554945
2-(3-bromo-5-fluorophenoxy)-4,6-dimethylpyridine-3-carboxylic acid
CID 81331677
2-(4-bromo-3-methylphenoxy)-6-methylpyrimidine-4-carboxylic acid
CID 107555013
2-(2,4-dibromophenoxy)-6-methylpyrimidine-4-carboxylic acid
CID 107554951
2-(3-bromo-5-fluorophenoxy)-4,6-dichloro-1,3,5-triazine
CID 81332174
2-[4-(2-hydroxyethyl)phenoxy]-6-methylpyrimidine-4-carboxylic acid
CID 107710034
2-(3-bromo-5-fluorophenoxy)-5-methylbenzoic acid
CID 81331429
6-methyl-2-(3-methyl-4-propan-2-ylphenoxy)pyrimidine-4-carboxylic acid
CID 107554670
4-(3-bromo-5-fluorophenoxy)-6-methylpyrimidin-2-amine
CID 81326185
2-(4-chloro-2,6-dimethylphenoxy)-6-methylpyrimidine-4-carboxylic acid
CID 107554750
6-methyl-2-propan-2-yloxypyrimidine-4-carboxylic acid
CID 55269383

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-fluorophenoxy)-6-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-(3-bromo-5-fluorophenoxy)-6-methylpyrimidine-4-carboxylic acid (CID 107554983) is 2-(3-bromo-5-fluorophenoxy)-6-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(3-bromo-5-fluorophenoxy)-6-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(3-bromo-5-fluorophenoxy)-6-methylpyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(Oc2cc(F)cc(Br)c2)n1.
What is the InChIKey of 2-(3-bromo-5-fluorophenoxy)-6-methylpyrimidine-4-carboxylic acid?
The InChIKey is BPSHEPLMTDGLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2O3/c1-6-2-10(11(17)18)16-12(15-6)19-9-4-7(13)3-8(14)5-9/h2-5H,1H3,(H,17,18).
What are the key properties of 2-(3-bromo-5-fluorophenoxy)-6-methylpyrimidine-4-carboxylic acid?
2-(3-bromo-5-fluorophenoxy)-6-methylpyrimidine-4-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 2-(3-bromo-5-fluorophenoxy)-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 107554983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).