4-tert-butyl-6-phenylpyrimidin-2-amine

• ChemBase ID: 310653
• Molecular Formular: C14H17N3
• Molecular Mass: 227.30488
• Monoisotopic Mass: 227.14224756
• SMILES: c1(nc(cc(n1)c1ccccc1)C(C)(C)C)N
• Canonical SMILES: Nc1nc(cc(n1)c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C14H17N3/c1-14(2,3)12-9-11(16-13(15)17-12)10-7-5-4-6-8-10/h4-9H,1-3H3,(H2,15,16,17)
• InChIKey: WRUMWHKCNMJMLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-6-phenylpyrimidin-2-amine
• IUPAC Traditional name: 4-tert-butyl-6-phenylpyrimidin-2-amine
• Synonyms: 4-tert-butyl-6-phenyl-2-pyrimidinamine

Database IDs

• CAS Number: 313505-80-5
• MDL Number: MFCD00559732

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8311133
• LogD (pH = 7.4): 3.8631532
• Log P: 3.8635778
• Molar Refractivity: 70.4268 cm^3
• Polarizability: 27.981638 Å^3
• Polar Surface Area: 51.8 Å^2