3-[6-bromo-3-(butylamino)imidazo[1,2-a]pyridin-2-yl]benzoic acid

C18H18BrN3O2 — CID 71596168

IUPAC3-[6-bromo-3-(butylamino)imidazo[1,2-a]pyridin-2-yl]benzoic acid
SMILESCCCCNc1c(-c2cccc(C(=O)O)c2)nc2ccc(Br)cn12
InChIInChI=1S/C18H18BrN3O2/c1-2-3-9-20-17-16(12-5-4-6-13(10-12)18(23)24)21-15-8-7-14(19)11-22(15)17/h4-8,10-11,20H,2-3,9H2,1H3,(H,23,24)
InChIKeyUWMJZRQANFLFMH-UHFFFAOYSA-N
MW388.27 g/mol
LogP4.67
Rot. Bonds6

About 3-[6-bromo-3-(butylamino)imidazo[1,2-a]pyridin-2-yl]benzoic acid

3-[6-bromo-3-(butylamino)imidazo[1,2-a]pyridin-2-yl]benzoic acid (PubChem CID 71596168) has the molecular formula C18H18BrN3O2 and a molecular weight of 388.27 g/mol. Its IUPAC name is 3-[6-bromo-3-(butylamino)imidazo[1,2-a]pyridin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-bromo-3-(butylamino)imidazo[1,2-a]pyridin-2-yl]benzoic acid
PubChem CID71596168
Molecular FormulaC18H18BrN3O2
Molecular Weight388.27 g/mol
Exact Mass387.06
IUPAC Name3-[6-bromo-3-(butylamino)imidazo[1,2-a]pyridin-2-yl]benzoic acid
SMILESCCCCNc1c(-c2cccc(C(=O)O)c2)nc2ccc(Br)cn12
InChIInChI=1S/C18H18BrN3O2/c1-2-3-9-20-17-16(12-5-4-6-13(10-12)18(23)24)21-15-8-7-14(19)11-22(15)17/h4-8,10-11,20H,2-3,9H2,1H3,(H,23,24)
InChIKeyUWMJZRQANFLFMH-UHFFFAOYSA-N
XLogP4.67
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-bromo-3-(butylamino)imidazo[1,2-a]pyridin-2-yl]benzoic acid?
The IUPAC name of 3-[6-bromo-3-(butylamino)imidazo[1,2-a]pyridin-2-yl]benzoic acid (CID 71596168) is 3-[6-bromo-3-(butylamino)imidazo[1,2-a]pyridin-2-yl]benzoic acid.
What is the SMILES notation for 3-[6-bromo-3-(butylamino)imidazo[1,2-a]pyridin-2-yl]benzoic acid?
The canonical SMILES for 3-[6-bromo-3-(butylamino)imidazo[1,2-a]pyridin-2-yl]benzoic acid is CCCCNc1c(-c2cccc(C(=O)O)c2)nc2ccc(Br)cn12.
What is the InChIKey of 3-[6-bromo-3-(butylamino)imidazo[1,2-a]pyridin-2-yl]benzoic acid?
The InChIKey is UWMJZRQANFLFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O2/c1-2-3-9-20-17-16(12-5-4-6-13(10-12)18(23)24)21-15-8-7-14(19)11-22(15)17/h4-8,10-11,20H,2-3,9H2,1H3,(H,23,24).
What are the key properties of 3-[6-bromo-3-(butylamino)imidazo[1,2-a]pyridin-2-yl]benzoic acid?
3-[6-bromo-3-(butylamino)imidazo[1,2-a]pyridin-2-yl]benzoic acid has a molecular weight of 388.27 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-bromo-3-(butylamino)imidazo[1,2-a]pyridin-2-yl]benzoic acid is sourced from PubChem (CID 71596168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).