5-bromo-2-(6-ethylpyrimidin-4-yl)oxybenzoic acid

C13H11BrN2O3 — CID 107730256

IUPAC5-bromo-2-(6-ethylpyrimidin-4-yl)oxybenzoic acid
SMILESCCc1cc(Oc2ccc(Br)cc2C(=O)O)ncn1
InChIInChI=1S/C13H11BrN2O3/c1-2-9-6-12(16-7-15-9)19-11-4-3-8(14)5-10(11)13(17)18/h3-7H,2H2,1H3,(H,17,18)
InChIKeyLWIRHRNIEKIBCZ-UHFFFAOYSA-N
MW323.15 g/mol
LogP3.29
Rot. Bonds4

About 5-bromo-2-(6-ethylpyrimidin-4-yl)oxybenzoic acid

5-bromo-2-(6-ethylpyrimidin-4-yl)oxybenzoic acid (PubChem CID 107730256) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is 5-bromo-2-(6-ethylpyrimidin-4-yl)oxybenzoic acid.

Molecular Properties

Compound Name5-bromo-2-(6-ethylpyrimidin-4-yl)oxybenzoic acid
PubChem CID107730256
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Name5-bromo-2-(6-ethylpyrimidin-4-yl)oxybenzoic acid
SMILESCCc1cc(Oc2ccc(Br)cc2C(=O)O)ncn1
InChIInChI=1S/C13H11BrN2O3/c1-2-9-6-12(16-7-15-9)19-11-4-3-8(14)5-10(11)13(17)18/h3-7H,2H2,1H3,(H,17,18)
InChIKeyLWIRHRNIEKIBCZ-UHFFFAOYSA-N
XLogP3.29
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-2-(6-propylpyrimidin-4-yl)oxybenzoic acid
CID 61396377
5-bromo-2-pyrimidin-4-yloxybenzoic acid
CID 107730200
3-(6-ethylpyrimidin-4-yl)oxy-4-iodobenzoic acid
CID 114103670
5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid
CID 54758731
5-methyl-2-(6-methylpyrimidin-4-yl)oxybenzoic acid
CID 61396364
5-bromo-2-nonoxybenzoic acid
CID 43129492
2-[6-(2-ethylphenoxy)pyrimidin-4-yl]acetic acid
CID 116820304
5-(6-ethylpyrimidin-4-yl)oxypyridine-3-carboxylic acid
CID 63852581
5-bromo-2-[(6-methoxy-2-pyridinyl)methoxy]benzoic acid
CID 63984897
5-bromo-2-(2-ethoxyethoxy)benzoic acid
CID 43387801
5-bromo-2-[(3-bromo-5-methyl-2-pyridinyl)oxy]benzoic acid
CID 107730186
5-bromo-2-[(5-bromo-3-fluoro-2-pyridinyl)oxy]benzoic acid
CID 114046913

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(6-ethylpyrimidin-4-yl)oxybenzoic acid?
The IUPAC name of 5-bromo-2-(6-ethylpyrimidin-4-yl)oxybenzoic acid (CID 107730256) is 5-bromo-2-(6-ethylpyrimidin-4-yl)oxybenzoic acid.
What is the SMILES notation for 5-bromo-2-(6-ethylpyrimidin-4-yl)oxybenzoic acid?
The canonical SMILES for 5-bromo-2-(6-ethylpyrimidin-4-yl)oxybenzoic acid is CCc1cc(Oc2ccc(Br)cc2C(=O)O)ncn1.
What is the InChIKey of 5-bromo-2-(6-ethylpyrimidin-4-yl)oxybenzoic acid?
The InChIKey is LWIRHRNIEKIBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c1-2-9-6-12(16-7-15-9)19-11-4-3-8(14)5-10(11)13(17)18/h3-7H,2H2,1H3,(H,17,18).
What are the key properties of 5-bromo-2-(6-ethylpyrimidin-4-yl)oxybenzoic acid?
5-bromo-2-(6-ethylpyrimidin-4-yl)oxybenzoic acid has a molecular weight of 323.15 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(6-ethylpyrimidin-4-yl)oxybenzoic acid is sourced from PubChem (CID 107730256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).