4-bromo-3-(5-bromopyrimidin-4-yl)oxybenzoic acid

C11H6Br2N2O3 — CID 114103618

IUPAC4-bromo-3-(5-bromopyrimidin-4-yl)oxybenzoic acid
SMILESO=C(O)c1ccc(Br)c(Oc2ncncc2Br)c1
InChIInChI=1S/C11H6Br2N2O3/c12-7-2-1-6(11(16)17)3-9(7)18-10-8(13)4-14-5-15-10/h1-5H,(H,16,17)
InChIKeyLGLXCVNBTPIKKZ-UHFFFAOYSA-N
MW373.99 g/mol
LogP3.49
Rot. Bonds3

About 4-bromo-3-(5-bromopyrimidin-4-yl)oxybenzoic acid

4-bromo-3-(5-bromopyrimidin-4-yl)oxybenzoic acid (PubChem CID 114103618) has the molecular formula C11H6Br2N2O3 and a molecular weight of 373.99 g/mol. Its IUPAC name is 4-bromo-3-(5-bromopyrimidin-4-yl)oxybenzoic acid.

Molecular Properties

Compound Name4-bromo-3-(5-bromopyrimidin-4-yl)oxybenzoic acid
PubChem CID114103618
Molecular FormulaC11H6Br2N2O3
Molecular Weight373.99 g/mol
Exact Mass371.87
IUPAC Name4-bromo-3-(5-bromopyrimidin-4-yl)oxybenzoic acid
SMILESO=C(O)c1ccc(Br)c(Oc2ncncc2Br)c1
InChIInChI=1S/C11H6Br2N2O3/c12-7-2-1-6(11(16)17)3-9(7)18-10-8(13)4-14-5-15-10/h1-5H,(H,16,17)
InChIKeyLGLXCVNBTPIKKZ-UHFFFAOYSA-N
XLogP3.49
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.99
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-bromopyrimidin-4-yl)oxy-5-iodobenzoic acid
CID 107732425
4-bromo-3-(methoxymethoxy)benzoic acid
CID 69238735
4-bromo-3-(4-methylpyrimidin-2-yl)oxybenzoic acid
CID 114103616
4-bromo-3-(1-ethylimidazol-2-yl)oxybenzoic acid
CID 114103552
4-bromo-3-(difluoromethoxy)benzoic acid;ethane
CID 144822907
4-[(3-bromo-2-pyridinyl)oxy]-3-methylbenzoic acid
CID 107672787
4-[(3-bromo-2-pyridinyl)oxy]-3-chlorobenzoic acid
CID 61396283
5-bromopyrimidine-4-carboxylic acid
CID 21329200
4-bromo-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 59581703
2-(5-bromopyrimidin-4-yl)oxy-5-methylaniline
CID 66342175
4-(2-bromo-5-fluorophenoxy)pyrimidine-5-carbothioamide
CID 112755595
4-[(3-bromo-4-pyridinyl)oxy]-3-chlorobenzoic acid
CID 104779128

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(5-bromopyrimidin-4-yl)oxybenzoic acid?
The IUPAC name of 4-bromo-3-(5-bromopyrimidin-4-yl)oxybenzoic acid (CID 114103618) is 4-bromo-3-(5-bromopyrimidin-4-yl)oxybenzoic acid.
What is the SMILES notation for 4-bromo-3-(5-bromopyrimidin-4-yl)oxybenzoic acid?
The canonical SMILES for 4-bromo-3-(5-bromopyrimidin-4-yl)oxybenzoic acid is O=C(O)c1ccc(Br)c(Oc2ncncc2Br)c1.
What is the InChIKey of 4-bromo-3-(5-bromopyrimidin-4-yl)oxybenzoic acid?
The InChIKey is LGLXCVNBTPIKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Br2N2O3/c12-7-2-1-6(11(16)17)3-9(7)18-10-8(13)4-14-5-15-10/h1-5H,(H,16,17).
What are the key properties of 4-bromo-3-(5-bromopyrimidin-4-yl)oxybenzoic acid?
4-bromo-3-(5-bromopyrimidin-4-yl)oxybenzoic acid has a molecular weight of 373.99 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(5-bromopyrimidin-4-yl)oxybenzoic acid is sourced from PubChem (CID 114103618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).