2-benzylpyrimidin-4-amine

• ChemBase ID: 241056
• Molecular Formular: C11H11N3
• Molecular Mass: 185.22514
• Monoisotopic Mass: 185.09529737
• SMILES: n1c(nccc1N)Cc1ccccc1
• Canonical SMILES: Nc1ccnc(n1)Cc1ccccc1
• InChI: InChI=1S/C11H11N3/c12-10-6-7-13-11(14-10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,12,13,14)
• InChIKey: ATTMAZIMEUWSOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzylpyrimidin-4-amine
• IUPAC Traditional name: 2-benzylpyrimidin-4-amine
• Synonyms: 2-benzylpyrimidin-4-amine

Database IDs

• MDL Number: MFCD03230021
• PubChem SID: 164296966
• PubChem CID: 1236669

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8271967
• LogD (pH = 7.4): 2.1988113
• Log P: 2.2065022
• Molar Refractivity: 57.0825 cm^3
• Polarizability: 21.035305 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 1.743

Product Information

• Purity: 95%