6-chloro-4-N-cyclopentylpyrimidine-4,5-diamine

• ChemBase ID: 114804
• Molecular Formular: C9H13ClN4
• Molecular Mass: 212.67932
• Monoisotopic Mass: 212.08287412
• SMILES: c1(c(c(ncn1)Cl)N)NC1CCCC1
• Canonical SMILES: Nc1c(NC2CCCC2)ncnc1Cl
• InChI: InChI=1S/C9H13ClN4/c10-8-7(11)9(13-5-12-8)14-6-3-1-2-4-6/h5-6H,1-4,11H2,(H,12,13,14)
• InChIKey: HPFRDZDLWJMHNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-N-cyclopentylpyrimidine-4,5-diamine
• IUPAC Traditional name: 6-chloro-4-N-cyclopentylpyrimidine-4,5-diamine
• Synonyms: 6-Chloro-N'4'-cyclopentyl-pyrimidine-4,5-diamine

Database IDs

• CAS Number: 5452-43-7
• MDL Number: MFCD05819954
• PubChem SID: 162100043
• PubChem CID: 227368

CALCULATED PROPERTIES

• Acid pKa: 18.810211
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4654431
• LogD (pH = 7.4): 1.4669496
• Log P: 1.4669689
• Molar Refractivity: 60.2093 cm^3
• Polarizability: 21.269503 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.44

Product Information

• Purity: 95+%