2-amino-5-ethylpyrimidine-4,6-diol

• ChemBase ID: 16556
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: c1(c(nc(nc1O)N)O)CC
• Canonical SMILES: CCc1c(O)nc(nc1O)N
• InChI: InChI=1S/C6H9N3O2/c1-2-3-4(10)8-6(7)9-5(3)11/h2H2,1H3,(H4,7,8,9,10,11)
• InChIKey: GJIYTJHETGATKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-ethylpyrimidine-4,6-diol
• IUPAC Traditional name: 2-amino-5-ethylpyrimidine-4,6-diol
• Synonyms: 2-Amino-5-ethyl-pyrimidine-4,6-diol

Database IDs

• MDL Number: MFCD00090758
• PubChem SID: 160979863
• PubChem CID: 3613556

CALCULATED PROPERTIES

• Acid pKa: 13.149091
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4393667
• LogD (pH = 7.4): 1.4393692
• Log P: 1.43937
• Molar Refractivity: 41.5997 cm^3
• Polarizability: 14.58461 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false