2-(chloromethyl)-5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-amine

• ChemBase ID: 280296
• Molecular Formular: C21H18ClN3O3
• Molecular Mass: 395.83892
• Monoisotopic Mass: 395.10366913
• SMILES: c1(c(oc2c1c(nc(n2)CCl)N)c1ccc(cc1)OC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1oc2c(c1c1ccc(cc1)OC)c(N)nc(n2)CCl
• InChI: InChI=1S/C21H18ClN3O3/c1-26-14-7-3-12(4-8-14)17-18-20(23)24-16(11-22)25-21(18)28-19(17)13-5-9-15(27-2)10-6-13/h3-10H,11H2,1-2H3,(H2,23,24,25)
• InChIKey: HYISVZHJOVQSCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09702315
• PubChem SID: 180665827
• PubChem CID: 25324016

CALCULATED PROPERTIES

• Acid pKa: 19.29483
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.404066
• LogD (pH = 7.4): 4.4040995
• Log P: 4.4041
• Molar Refractivity: 108.9838 cm^3
• Polarizability: 43.99589 Å^3
• Polar Surface Area: 83.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.022

Product Information

• Purity: 95%