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

• ChemBase ID: 280298
• Molecular Formular: C15H10ClN3O3
• Molecular Mass: 315.7112
• Monoisotopic Mass: 315.04106888
• SMILES: c1(c(oc2c1c(nc(n2)CCl)N)c1occc1)c1occc1
• Canonical SMILES: ClCc1nc(N)c2c(n1)oc(c2c1ccco1)c1ccco1
• InChI: InChI=1S/C15H10ClN3O3/c16-7-10-18-14(17)12-11(8-3-1-5-20-8)13(22-15(12)19-10)9-4-2-6-21-9/h1-6H,7H2,(H2,17,18,19)
• InChIKey: UYEQSOPJCQDUCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09702317
• PubChem SID: 180665829
• PubChem CID: 25324018

CALCULATED PROPERTIES

• Acid pKa: 18.982082
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9074419
• LogD (pH = 7.4): 2.90746
• Log P: 2.9074602
• Molar Refractivity: 80.8392 cm^3
• Polarizability: 32.720802 Å^3
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.956

Product Information

• Purity: 95%