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

• ChemBase ID: 280299
• Molecular Formular: C15H10ClN3OS2
• Molecular Mass: 347.8424
• Monoisotopic Mass: 346.99538164
• SMILES: c1(c(oc2c1c(nc(n2)CCl)N)c1sccc1)c1sccc1
• Canonical SMILES: ClCc1nc(N)c2c(n1)oc(c2c1cccs1)c1cccs1
• InChI: InChI=1S/C15H10ClN3OS2/c16-7-10-18-14(17)12-11(8-3-1-5-21-8)13(20-15(12)19-10)9-4-2-6-22-9/h1-6H,7H2,(H2,17,18,19)
• InChIKey: LPUHCLJOYMWZKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09702318
• PubChem SID: 180665830
• PubChem CID: 25324019

CALCULATED PROPERTIES

• Acid pKa: 19.15443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.075505
• LogD (pH = 7.4): 4.075529
• Log P: 4.0755296
• Molar Refractivity: 89.8372 cm^3
• Polarizability: 36.292854 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.896

Product Information

• Purity: 95%