N-(1-phenylethyl)pyrimidin-2-amine

• ChemBase ID: 270018
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: c1(NC(c2ccccc2)C)ncccn1
• Canonical SMILES: CC(c1ccccc1)Nc1ncccn1
• InChI: InChI=1S/C12H13N3/c1-10(11-6-3-2-4-7-11)15-12-13-8-5-9-14-12/h2-10H,1H3,(H,13,14,15)
• InChIKey: BBARSZOTGRLDPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-phenylethyl)pyrimidin-2-amine
• IUPAC Traditional name: N-(1-phenylethyl)pyrimidin-2-amine
• Synonyms: N-(1-phenylethyl)pyrimidin-2-amine

Database IDs

• MDL Number: MFCD11117070
• PubChem SID: 164325928
• PubChem CID: 17905762

CALCULATED PROPERTIES

• Acid pKa: 14.27084
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3393996
• LogD (pH = 7.4): 2.3423104
• Log P: 2.3423479
• Molar Refractivity: 61.8935 cm^3
• Polarizability: 22.962788 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.256

Product Information

• Purity: 95%