5,6-diphenylfuro[2,3-d]pyrimidin-4-amine

• ChemBase ID: 35104
• Molecular Formular: C18H13N3O
• Molecular Mass: 287.31532
• Monoisotopic Mass: 287.10586205
• SMILES: c1(c(c2c(o1)ncnc2N)c1ccccc1)c1ccccc1
• Canonical SMILES: Nc1ncnc2c1c(c1ccccc1)c(o2)c1ccccc1
• InChI: InChI=1S/C18H13N3O/c19-17-15-14(12-7-3-1-4-8-12)16(13-9-5-2-6-10-13)22-18(15)21-11-20-17/h1-11H,(H2,19,20,21)
• InChIKey: APAOWMPUWGJZFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diphenylfuro[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 5,6-diphenylfuro[2,3-d]pyrimidin-4-amine
• Synonyms: 5,6-Diphenylfuro[2,3-d]pyrimidin-4-amine

Database IDs

• CAS Number: 5207-52-3
• MDL Number: MFCD00407207
• PubChem SID: 160998411
• PubChem CID: 290208

CALCULATED PROPERTIES

• Acid pKa: 19.487783
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5559938
• LogD (pH = 7.4): 3.5563004
• Log P: 3.5563042
• Molar Refractivity: 86.6798 cm^3
• Polarizability: 35.445293 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false