5-[(4-methoxyphenyl)methyl]-2-phenylpyrimidine-4,6-diamine

• ChemBase ID: 41852
• Molecular Formular: C18H18N4O
• Molecular Mass: 306.36172
• Monoisotopic Mass: 306.14806122
• SMILES: n1c(nc(c(c1N)Cc1ccc(cc1)OC)N)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)Cc1c(N)nc(nc1N)c1ccccc1
• InChI: InChI=1S/C18H18N4O/c1-23-14-9-7-12(8-10-14)11-15-16(19)21-18(22-17(15)20)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H4,19,20,21,22)
• InChIKey: ZVZZSDWLUKTJPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-methoxyphenyl)methyl]-2-phenylpyrimidine-4,6-diamine
• IUPAC Traditional name: 5-[(4-methoxyphenyl)methyl]-2-phenylpyrimidine-4,6-diamine
• Synonyms: 6-Amino-5-(4-methoxybenzyl)-2-phenyl-4-pyrimidinylamine

Database IDs

• MDL Number: MFCD00231625
• PubChem SID: 162046615
• PubChem CID: 2764142

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1700144
• LogD (pH = 7.4): 3.6637704
• Log P: 3.970496
• Molar Refractivity: 104.3616 cm^3
• Polarizability: 34.97144 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183 °C; 181-183°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%