2-amino-6-ethylpyrimidin-4-ol

• ChemBase ID: 34102
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: c1(nc(nc(c1)CC)N)O
• Canonical SMILES: CCc1cc(O)nc(n1)N
• InChI: InChI=1S/C6H9N3O/c1-2-4-3-5(10)9-6(7)8-4/h3H,2H2,1H3,(H3,7,8,9,10)
• InChIKey: QDSSWFSXBZSFQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-ethylpyrimidin-4-ol
• IUPAC Traditional name: 2-amino-6-ethylpyrimidin-4-ol
• Synonyms: 2-Amino-6-ethylpyrimidin-4-ol; 2-Amino-6-ethylpyrimidin-4-ol; 2-Amino-6-ethyl-4-hydroxypyrimidine

Database IDs

• CAS Number: 5734-66-7
• MDL Number: MFCD10698994
• PubChem SID: 160997409
• PubChem CID: 11446372

CALCULATED PROPERTIES

• Acid pKa: 13.151407
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0219574
• LogD (pH = 7.4): 1.0223875
• Log P: 1.0223937
• Molar Refractivity: 38.8815 cm^3
• Polarizability: 13.919133 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249-251°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false