5-(4-methylphenyl)pyrimidin-2-amine

• ChemBase ID: 286898
• Molecular Formular: C11H11N3
• Molecular Mass: 185.22514
• Monoisotopic Mass: 185.09529737
• SMILES: Nc1ncc(c2ccc(C)cc2)cn1
• Canonical SMILES: Cc1ccc(cc1)c1cnc(nc1)N
• InChI: InChI=1S/C11H11N3/c1-8-2-4-9(5-3-8)10-6-13-11(12)14-7-10/h2-7H,1H3,(H2,12,13,14)
• InChIKey: MROOHWCFDJDKDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylphenyl)pyrimidin-2-amine
• IUPAC Traditional name: 5-(4-methylphenyl)pyrimidin-2-amine
• Synonyms: 5-(p-Tolyl)pyrimidin-2-amine

Database IDs

• CAS Number: 31408-17-0
• MDL Number: MFCD05864794
• PubChem SID: 180672429
• PubChem CID: 44558589

CALCULATED PROPERTIES

• Acid pKa: 16.83378
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0582998
• LogD (pH = 7.4): 2.0602179
• Log P: 2.0602422
• Molar Refractivity: 57.5461 cm^3
• Polarizability: 22.439358 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%