2-amino-5-(propan-2-yl)pyrimidine-4,6-diol

• ChemBase ID: 77738
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: n1c(nc(c(c1O)C(C)C)O)N
• Canonical SMILES: CC(c1c(O)nc(nc1O)N)C
• InChI: InChI=1S/C7H11N3O2/c1-3(2)4-5(11)9-7(8)10-6(4)12/h3H,1-2H3,(H4,8,9,10,11,12)
• InChIKey: GWBXUTJCYUUSDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(propan-2-yl)pyrimidine-4,6-diol
• IUPAC Traditional name: 2-amino-5-isopropylpyrimidine-4,6-diol
• Synonyms: 2-Amino-4,6-dihydroxy-5-isopropylpyrimidine

Database IDs

• MDL Number: MFCD09998386
• PubChem SID: 162042607
• PubChem CID: 25421344

CALCULATED PROPERTIES

• Acid pKa: 13.341661
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7263861
• LogD (pH = 7.4): 1.7263886
• Log P: 1.726389
• Molar Refractivity: 46.1483 cm^3
• Polarizability: 16.40586 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant