3-bromo-4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]benzoic acid

C13H12BrN3O3 — CID 66333268

IUPAC3-bromo-4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
SMILESCOc1cc(Nc2ccc(C(=O)O)cc2Br)nc(C)n1
InChIInChI=1S/C13H12BrN3O3/c1-7-15-11(6-12(16-7)20-2)17-10-4-3-8(13(18)19)5-9(10)14/h3-6H,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyZOBPRMMUVGOOBM-UHFFFAOYSA-N
MW338.16 g/mol
LogP3.00
Rot. Bonds4

About 3-bromo-4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]benzoic acid

3-bromo-4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]benzoic acid (PubChem CID 66333268) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is 3-bromo-4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
PubChem CID66333268
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC Name3-bromo-4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
SMILESCOc1cc(Nc2ccc(C(=O)O)cc2Br)nc(C)n1
InChIInChI=1S/C13H12BrN3O3/c1-7-15-11(6-12(16-7)20-2)17-10-4-3-8(13(18)19)5-9(10)14/h3-6H,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyZOBPRMMUVGOOBM-UHFFFAOYSA-N
XLogP3.00
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-4-[(6-ethoxypyrimidin-4-yl)amino]benzoic acid
CID 66318783
6-methoxy-N-(6-methoxy-2-methylpyrimidin-4-yl)-2-methylpyrimidin-4-amine
CID 121013131
3-bromo-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid
CID 65268301
5-[(6-methoxy-2-methylpyrimidin-4-yl)amino]-2-methylbenzoic acid
CID 66332455
2-chloro-5-[(6-methoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
CID 66331229
4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
CID 66331884
3-bromo-4-[(6-cyano-2-pyridinyl)amino]benzoic acid
CID 64589353
3-bromo-4-(2,2-dimethylbutylamino)benzoic acid
CID 103464837
3-[(6-methoxy-2-methylpyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid
CID 115427635
3-bromo-4-[(1-methylpyrazol-4-yl)amino]benzoic acid
CID 82801089
3-chloro-4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid
CID 115973066
3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid
CID 82800768

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 3-bromo-4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]benzoic acid (CID 66333268) is 3-bromo-4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 3-bromo-4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]benzoic acid is COc1cc(Nc2ccc(C(=O)O)cc2Br)nc(C)n1.
What is the InChIKey of 3-bromo-4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]benzoic acid?
The InChIKey is ZOBPRMMUVGOOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c1-7-15-11(6-12(16-7)20-2)17-10-4-3-8(13(18)19)5-9(10)14/h3-6H,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 3-bromo-4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]benzoic acid?
3-bromo-4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]benzoic acid has a molecular weight of 338.16 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 66333268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).