2-[(methylamino)methyl]quinazolin-4-amine

• ChemBase ID: 256308
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: n1c(c2c(nc1CNC)cccc2)N
• Canonical SMILES: CNCc1nc2ccccc2c(n1)N
• InChI: InChI=1S/C10H12N4/c1-12-6-9-13-8-5-3-2-4-7(8)10(11)14-9/h2-5,12H,6H2,1H3,(H2,11,13,14)
• InChIKey: XPBUWURAZBHZDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(methylamino)methyl]quinazolin-4-amine
• IUPAC Traditional name: 2-[(methylamino)methyl]quinazolin-4-amine
• Synonyms: 2-[(methylamino)methyl]quinazolin-4-amine

Database IDs

• MDL Number: MFCD10686846
• PubChem SID: 164312218
• PubChem CID: 28819507

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7540084
• LogD (pH = 7.4): 0.8940566
• Log P: 1.2707757
• Molar Refractivity: 56.5731 cm^3
• Polarizability: 22.424812 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.428

Product Information

• Purity: 95%