4-bromo-3-(4-methylpyrimidin-2-yl)oxybenzoic acid

C12H9BrN2O3 — CID 114103616

IUPAC4-bromo-3-(4-methylpyrimidin-2-yl)oxybenzoic acid
SMILESCc1ccnc(Oc2cc(C(=O)O)ccc2Br)n1
InChIInChI=1S/C12H9BrN2O3/c1-7-4-5-14-12(15-7)18-10-6-8(11(16)17)2-3-9(10)13/h2-6H,1H3,(H,16,17)
InChIKeyGBACXUOWQDZHMH-UHFFFAOYSA-N
MW309.12 g/mol
LogP3.04
Rot. Bonds3

About 4-bromo-3-(4-methylpyrimidin-2-yl)oxybenzoic acid

4-bromo-3-(4-methylpyrimidin-2-yl)oxybenzoic acid (PubChem CID 114103616) has the molecular formula C12H9BrN2O3 and a molecular weight of 309.12 g/mol. Its IUPAC name is 4-bromo-3-(4-methylpyrimidin-2-yl)oxybenzoic acid.

Molecular Properties

Compound Name4-bromo-3-(4-methylpyrimidin-2-yl)oxybenzoic acid
PubChem CID114103616
Molecular FormulaC12H9BrN2O3
Molecular Weight309.12 g/mol
Exact Mass307.98
IUPAC Name4-bromo-3-(4-methylpyrimidin-2-yl)oxybenzoic acid
SMILESCc1ccnc(Oc2cc(C(=O)O)ccc2Br)n1
InChIInChI=1S/C12H9BrN2O3/c1-7-4-5-14-12(15-7)18-10-6-8(11(16)17)2-3-9(10)13/h2-6H,1H3,(H,16,17)
InChIKeyGBACXUOWQDZHMH-UHFFFAOYSA-N
XLogP3.04
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.12
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-(4-methylpyrimidin-2-yl)oxybenzoic acid
CID 62960017
2-(2-bromo-4-methoxyphenoxy)-4-methylpyrimidine
CID 104707648
3-(4,6-dimethylpyrimidin-2-yl)oxy-4-methoxybenzoic acid
CID 79732948
4-bromo-3-(5-bromopyrimidin-4-yl)oxybenzoic acid
CID 114103618
4-bromo-3-(difluoromethoxy)benzoic acid;ethane
CID 144822907
4-bromo-3-(1-ethylimidazol-2-yl)oxybenzoic acid
CID 114103552
4-bromo-3-(methoxymethoxy)benzoic acid
CID 69238735
4-(4-methylpyrimidin-2-yl)benzoic acid
CID 105467466
2-(4-bromophenoxy)-4-methylpyrimidine
CID 62958719
4-[(3-bromo-2-pyridinyl)oxy]-3-methylbenzoic acid
CID 107672787
3-(5-fluoropyrimidin-2-yl)oxy-4-methylbenzoic acid
CID 113432161
methyl 3-bromo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzoate
CID 36720209

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(4-methylpyrimidin-2-yl)oxybenzoic acid?
The IUPAC name of 4-bromo-3-(4-methylpyrimidin-2-yl)oxybenzoic acid (CID 114103616) is 4-bromo-3-(4-methylpyrimidin-2-yl)oxybenzoic acid.
What is the SMILES notation for 4-bromo-3-(4-methylpyrimidin-2-yl)oxybenzoic acid?
The canonical SMILES for 4-bromo-3-(4-methylpyrimidin-2-yl)oxybenzoic acid is Cc1ccnc(Oc2cc(C(=O)O)ccc2Br)n1.
What is the InChIKey of 4-bromo-3-(4-methylpyrimidin-2-yl)oxybenzoic acid?
The InChIKey is GBACXUOWQDZHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O3/c1-7-4-5-14-12(15-7)18-10-6-8(11(16)17)2-3-9(10)13/h2-6H,1H3,(H,16,17).
What are the key properties of 4-bromo-3-(4-methylpyrimidin-2-yl)oxybenzoic acid?
4-bromo-3-(4-methylpyrimidin-2-yl)oxybenzoic acid has a molecular weight of 309.12 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(4-methylpyrimidin-2-yl)oxybenzoic acid is sourced from PubChem (CID 114103616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).