4-bromo-2-[(5-methylpyrazin-2-yl)methylamino]benzoic acid

C13H12BrN3O2 — CID 114907355

IUPAC4-bromo-2-[(5-methylpyrazin-2-yl)methylamino]benzoic acid
SMILESCc1cnc(CNc2cc(Br)ccc2C(=O)O)cn1
InChIInChI=1S/C13H12BrN3O2/c1-8-5-16-10(6-15-8)7-17-12-4-9(14)2-3-11(12)13(18)19/h2-6,17H,7H2,1H3,(H,18,19)
InChIKeyGJUBDXOGKNSQGM-UHFFFAOYSA-N
MW322.16 g/mol
LogP2.86
Rot. Bonds4

About 4-bromo-2-[(5-methylpyrazin-2-yl)methylamino]benzoic acid

4-bromo-2-[(5-methylpyrazin-2-yl)methylamino]benzoic acid (PubChem CID 114907355) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is 4-bromo-2-[(5-methylpyrazin-2-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(5-methylpyrazin-2-yl)methylamino]benzoic acid
PubChem CID114907355
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC Name4-bromo-2-[(5-methylpyrazin-2-yl)methylamino]benzoic acid
SMILESCc1cnc(CNc2cc(Br)ccc2C(=O)O)cn1
InChIInChI=1S/C13H12BrN3O2/c1-8-5-16-10(6-15-8)7-17-12-4-9(14)2-3-11(12)13(18)19/h2-6,17H,7H2,1H3,(H,18,19)
InChIKeyGJUBDXOGKNSQGM-UHFFFAOYSA-N
XLogP2.86
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-1-N-[(5-methylpyrazin-2-yl)methyl]benzene-1,2-diamine
CID 62845892
2,4-dibromo-N-[(5-methylpyrazin-2-yl)methyl]benzamide
CID 114019978
2-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]benzoic acid
CID 115485406
4-bromo-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid
CID 114907279
4-bromo-2-[(3-methylphenyl)methylamino]benzoic acid
CID 114907249
4-methyl-2-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide
CID 62846688
4-bromo-2-(methylamino)benzoic acid
CID 13384102
4-bromo-2-[(3-ethyl-2-pyridinyl)methylamino]benzoic acid
CID 114907475
4-bromo-2-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid
CID 114907362
2-bromo-4-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide
CID 107277746
2-[(5-bromo-2-carbamoylanilino)methyl]pyridine-4-carboxylic acid
CID 114901152
6-methyl-2-[(5-methylpyrazin-2-yl)methylamino]pyrimidine-4-carboxylic acid
CID 107553849

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(5-methylpyrazin-2-yl)methylamino]benzoic acid?
The IUPAC name of 4-bromo-2-[(5-methylpyrazin-2-yl)methylamino]benzoic acid (CID 114907355) is 4-bromo-2-[(5-methylpyrazin-2-yl)methylamino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(5-methylpyrazin-2-yl)methylamino]benzoic acid?
The canonical SMILES for 4-bromo-2-[(5-methylpyrazin-2-yl)methylamino]benzoic acid is Cc1cnc(CNc2cc(Br)ccc2C(=O)O)cn1.
What is the InChIKey of 4-bromo-2-[(5-methylpyrazin-2-yl)methylamino]benzoic acid?
The InChIKey is GJUBDXOGKNSQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2/c1-8-5-16-10(6-15-8)7-17-12-4-9(14)2-3-11(12)13(18)19/h2-6,17H,7H2,1H3,(H,18,19).
What are the key properties of 4-bromo-2-[(5-methylpyrazin-2-yl)methylamino]benzoic acid?
4-bromo-2-[(5-methylpyrazin-2-yl)methylamino]benzoic acid has a molecular weight of 322.16 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(5-methylpyrazin-2-yl)methylamino]benzoic acid is sourced from PubChem (CID 114907355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).