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

• ChemBase ID: 114802
• Molecular Formular: C9H13ClN4O
• Molecular Mass: 228.67872
• Monoisotopic Mass: 228.07778874
• SMILES: c1(c(ncnc1Cl)NCC1OCCC1)N
• Canonical SMILES: Clc1ncnc(c1N)NCC1CCCO1
• InChI: InChI=1S/C9H13ClN4O/c10-8-7(11)9(14-5-13-8)12-4-6-2-1-3-15-6/h5-6H,1-4,11H2,(H,12,13,14)
• InChIKey: FJWYYWXQIMXJRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05819952
• PubChem SID: 162101271
• PubChem CID: 4463472

CALCULATED PROPERTIES

• Acid pKa: 19.008713
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5293033
• LogD (pH = 7.4): 0.53083646
• Log P: 0.530856
• Molar Refractivity: 62.0508 cm^3
• Polarizability: 22.005753 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.474

Product Information

• Purity: 95+%