2-(pyridin-3-yl)quinazolin-4-amine

• ChemBase ID: 14670
• Molecular Formular: C13H10N4
• Molecular Mass: 222.2453
• Monoisotopic Mass: 222.09054634
• SMILES: c12c(nc(nc1N)c1cccnc1)cccc2
• Canonical SMILES: Nc1nc(nc2c1cccc2)c1cccnc1
• InChI: InChI=1S/C13H10N4/c14-12-10-5-1-2-6-11(10)16-13(17-12)9-4-3-7-15-8-9/h1-8H,(H2,14,16,17)
• InChIKey: RPLDBOSSOMYTDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)quinazolin-4-amine
• IUPAC Traditional name: 2-(pyridin-3-yl)quinazolin-4-amine
• Synonyms: 2-Pyridin-3-yl-quinazolin-4-ylamine

Database IDs

• MDL Number: MFCD02360583
• PubChem SID: 160977977
• PubChem CID: 3153320

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3157291
• LogD (pH = 7.4): 2.3968055
• Log P: 2.3979404
• Molar Refractivity: 77.0686 cm^3
• Polarizability: 26.629911 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false