6-chloro-4-N-(furan-2-ylmethyl)pyrimidine-4,5-diamine

• ChemBase ID: 114803
• Molecular Formular: C9H9ClN4O
• Molecular Mass: 224.64696
• Monoisotopic Mass: 224.04648861
• SMILES: c1(c(ncnc1Cl)NCc1occc1)N
• Canonical SMILES: Clc1ncnc(c1N)NCc1ccco1
• InChI: InChI=1S/C9H9ClN4O/c10-8-7(11)9(14-5-13-8)12-4-6-2-1-3-15-6/h1-3,5H,4,11H2,(H,12,13,14)
• InChIKey: QUNDLEFFMIFBQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-N-(furan-2-ylmethyl)pyrimidine-4,5-diamine
• IUPAC Traditional name: 6-chloro-4-N-(furan-2-ylmethyl)pyrimidine-4,5-diamine
• Synonyms: 6-Chloro-N'4'-furan-2-ylmethyl-pyrimidine-4,5-diamine

Database IDs

• CAS Number: 17801-47-7
• MDL Number: MFCD05819950
• PubChem SID: 162099688
• PubChem CID: 264775

CALCULATED PROPERTIES

• Acid pKa: 17.532066
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8955738
• LogD (pH = 7.4): 0.89696896
• Log P: 0.8969868
• Molar Refractivity: 60.7996 cm^3
• Polarizability: 21.137144 Å^3
• Polar Surface Area: 76.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.056

Product Information

• Purity: 95+%