4-chloro-7-(furan-2-ylmethyl)-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine

• ChemBase ID: 253531
• Molecular Formular: C13H12ClN3O
• Molecular Mass: 261.70688
• Monoisotopic Mass: 261.0668897
• SMILES: n1(c2c(c(c1C)C)c(ncn2)Cl)Cc1occc1
• Canonical SMILES: Clc1ncnc2c1c(C)c(n2Cc1ccco1)C
• InChI: InChI=1S/C13H12ClN3O/c1-8-9(2)17(6-10-4-3-5-18-10)13-11(8)12(14)15-7-16-13/h3-5,7H,6H2,1-2H3
• InChIKey: HJOMYVNTKCHMPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-7-(furan-2-ylmethyl)-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidine
• Synonyms: 4-chloro-7-(2-furylmethyl)-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine

Database IDs

• CAS Number: 103026-14-8
• MDL Number: MFCD09040565
• PubChem SID: 164309441
• PubChem CID: 13640509

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0496619
• LogD (pH = 7.4): 3.061408
• Log P: 3.06156
• Molar Refractivity: 71.7186 cm^3
• Polarizability: 26.787886 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.981

Product Information

• Purity: 95%