2-(chloromethyl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine

• ChemBase ID: 59205
• Molecular Formular: C15H13ClN4
• Molecular Mass: 284.74352
• Monoisotopic Mass: 284.08287412
• SMILES: c1ccc2c(c1)c(nc(n2)CCl)NCc1cnccc1
• Canonical SMILES: ClCc1nc(NCc2cccnc2)c2c(n1)cccc2
• InChI: InChI=1S/C15H13ClN4/c16-8-14-19-13-6-2-1-5-12(13)15(20-14)18-10-11-4-3-7-17-9-11/h1-7,9H,8,10H2,(H,18,19,20)
• InChIKey: NOBYCOZZSHPAMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine
• IUPAC Traditional name: 2-(chloromethyl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine
• Synonyms: 2-(Chloromethyl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine

Database IDs

• MDL Number: MFCD18064581
• PubChem SID: 162063968
• PubChem CID: 51342184

CALCULATED PROPERTIES

• Acid pKa: 18.34171
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.111579
• LogD (pH = 7.4): 3.1937962
• Log P: 3.194948
• Molar Refractivity: 81.1411 cm^3
• Polarizability: 31.377079 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false