2-(piperazin-1-ylmethyl)quinazolin-4-amine

• ChemBase ID: 252095
• Molecular Formular: C13H17N5
• Molecular Mass: 243.30758
• Monoisotopic Mass: 243.14839557
• SMILES: n1c(c2c(nc1CN1CCNCC1)cccc2)N
• Canonical SMILES: Nc1nc(CN2CCNCC2)nc2c1cccc2
• InChI: InChI=1S/C13H17N5/c14-13-10-3-1-2-4-11(10)16-12(17-13)9-18-7-5-15-6-8-18/h1-4,15H,5-9H2,(H2,14,16,17)
• InChIKey: XNNKGPVDSHYBLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-ylmethyl)quinazolin-4-amine
• IUPAC Traditional name: 2-(piperazin-1-ylmethyl)quinazolin-4-amine
• Synonyms: 2-(piperazin-1-ylmethyl)quinazolin-4-amine

Database IDs

• MDL Number: MFCD09802018
• PubChem SID: 164308005
• PubChem CID: 42923806

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1242967
• LogD (pH = 7.4): -0.7095829
• Log P: 1.0981175
• Molar Refractivity: 72.6232 cm^3
• Polarizability: 28.744104 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 0.793

Product Information

• Purity: 95%