4-[(8-fluoroquinazolin-4-yl)amino]butanoic acid

C12H12FN3O2 — CID 122058507

IUPAC4-[(8-fluoroquinazolin-4-yl)amino]butanoic acid
SMILESO=C(O)CCCNc1ncnc2c(F)cccc12
InChIInChI=1S/C12H12FN3O2/c13-9-4-1-3-8-11(9)15-7-16-12(8)14-6-2-5-10(17)18/h1,3-4,7H,2,5-6H2,(H,17,18)(H,14,15,16)
InChIKeyQMQJUWUKCXEAOX-UHFFFAOYSA-N
MW249.25 g/mol
LogP2.05
Rot. Bonds5

About 4-[(8-fluoroquinazolin-4-yl)amino]butanoic acid

4-[(8-fluoroquinazolin-4-yl)amino]butanoic acid (PubChem CID 122058507) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is 4-[(8-fluoroquinazolin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(8-fluoroquinazolin-4-yl)amino]butanoic acid
PubChem CID122058507
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name4-[(8-fluoroquinazolin-4-yl)amino]butanoic acid
SMILESO=C(O)CCCNc1ncnc2c(F)cccc12
InChIInChI=1S/C12H12FN3O2/c13-9-4-1-3-8-11(9)15-7-16-12(8)14-6-2-5-10(17)18/h1,3-4,7H,2,5-6H2,(H,17,18)(H,14,15,16)
InChIKeyQMQJUWUKCXEAOX-UHFFFAOYSA-N
XLogP2.05
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(8-fluoroquinazolin-4-yl)amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(8-fluoroquinazolin-4-yl)amino]butanoic acid?
The IUPAC name of 4-[(8-fluoroquinazolin-4-yl)amino]butanoic acid (CID 122058507) is 4-[(8-fluoroquinazolin-4-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(8-fluoroquinazolin-4-yl)amino]butanoic acid?
The canonical SMILES for 4-[(8-fluoroquinazolin-4-yl)amino]butanoic acid is O=C(O)CCCNc1ncnc2c(F)cccc12.
What is the InChIKey of 4-[(8-fluoroquinazolin-4-yl)amino]butanoic acid?
The InChIKey is QMQJUWUKCXEAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c13-9-4-1-3-8-11(9)15-7-16-12(8)14-6-2-5-10(17)18/h1,3-4,7H,2,5-6H2,(H,17,18)(H,14,15,16).
What are the key properties of 4-[(8-fluoroquinazolin-4-yl)amino]butanoic acid?
4-[(8-fluoroquinazolin-4-yl)amino]butanoic acid has a molecular weight of 249.25 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-fluoroquinazolin-4-yl)amino]butanoic acid is sourced from PubChem (CID 122058507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).