2-(aminomethyl)-6-chloro-N-cyclopentylquinazolin-4-amine

• ChemBase ID: 59212
• Molecular Formular: C14H17ClN4
• Molecular Mass: 276.76458
• Monoisotopic Mass: 276.11417424
• SMILES: c1(ccc2c(c1)c(nc(n2)CN)NC1CCCC1)Cl
• Canonical SMILES: NCc1nc(NC2CCCC2)c2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C14H17ClN4/c15-9-5-6-12-11(7-9)14(19-13(8-16)18-12)17-10-3-1-2-4-10/h5-7,10H,1-4,8,16H2,(H,17,18,19)
• InChIKey: RJSFJKDMOYOCLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-6-chloro-N-cyclopentylquinazolin-4-amine
• IUPAC Traditional name: 2-(aminomethyl)-6-chloro-N-cyclopentylquinazolin-4-amine
• Synonyms: 2-(Aminomethyl)-6-chloro-N-cyclopentylquinazolin-4-amine

Database IDs

• MDL Number: MFCD18064585
• PubChem SID: 162063975
• PubChem CID: 51342189

CALCULATED PROPERTIES

• Acid pKa: 19.123589
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.86964554
• LogD (pH = 7.4): 2.5625343
• Log P: 3.0566509
• Molar Refractivity: 78.5099 cm^3
• Polarizability: 30.894005 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false