3-[(5-amino-6-chloropyrimidin-4-yl)amino]nonan-2-ol

• ChemBase ID: 159942
• Molecular Formular: C13H23ClN4O
• Molecular Mass: 286.80092
• Monoisotopic Mass: 286.15603906
• SMILES: c1(ncnc(c1N)NC(C(C)O)CCCCCC)Cl
• Canonical SMILES: CC(C(Nc1ncnc(c1N)Cl)CCCCCC)O
• InChI: InChI=1S/C13H23ClN4O/c1-3-4-5-6-7-10(9(2)19)18-13-11(15)12(14)16-8-17-13/h8-10,19H,3-7,15H2,1-2H3,(H,16,17,18)
• InChIKey: SBFQZPXJGBALKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-amino-6-chloropyrimidin-4-yl)amino]nonan-2-ol
• IUPAC Traditional name: 3-[(5-amino-6-chloropyrimidin-4-yl)amino]nonan-2-ol
• Synonyms: 3-[(5-Amino-6-chloro-4-pyrimidinyl)amino]-2-nonanol; rac erythro-3-(5-Amino-6-chloropyrimidin-4-ylamino)-nonan-2-ol

Database IDs

• CAS Number: 75166-65-3
• PubChem SID: 162254077
• PubChem CID: 321467

CALCULATED PROPERTIES

• Acid pKa: 14.905871
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.5546727
• LogD (pH = 7.4): 2.556094
• Log P: 2.556112
• Molar Refractivity: 81.854 cm^3
• Polarizability: 29.972633 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloromethane; Dichloromethane
• Apperance: White Solid