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

• ChemBase ID: 254186
• Molecular Formular: C19H14ClN3O
• Molecular Mass: 335.78696
• Monoisotopic Mass: 335.08253976
• SMILES: c1(c(oc2c1c(nc(n2)CCl)N)c1ccccc1)c1ccccc1
• Canonical SMILES: ClCc1nc(N)c2c(n1)oc(c2c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H14ClN3O/c20-11-14-22-18(21)16-15(12-7-3-1-4-8-12)17(24-19(16)23-14)13-9-5-2-6-10-13/h1-10H,11H2,(H2,21,22,23)
• InChIKey: FMEVTKZWXSFLTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09702314
• PubChem SID: 164310096
• PubChem CID: 25324015

CALCULATED PROPERTIES

• Acid pKa: 19.292635
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7962346
• LogD (pH = 7.4): 4.7962675
• Log P: 4.796268
• Molar Refractivity: 96.0574 cm^3
• Polarizability: 39.01589 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 4.184

Product Information

• Purity: 95%