6-methoxypyrimidine-2,4-diamine

• ChemBase ID: 293783
• Molecular Formular: C5H8N4O
• Molecular Mass: 140.14322
• Monoisotopic Mass: 140.0698109
• SMILES: COc1cc(N)nc(N)n1
• Canonical SMILES: COc1cc(N)nc(n1)N
• InChI: InChI=1S/C5H8N4O/c1-10-4-2-3(6)8-5(7)9-4/h2H,1H3,(H4,6,7,8,9)
• InChIKey: OSBMJXWHJWWZJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxypyrimidine-2,4-diamine
• IUPAC Traditional name: 6-methoxypyrimidine-2,4-diamine
• Synonyms: 2,4-Diamino-6-methoxypyrimidine

Database IDs

• CAS Number: 3270-97-1
• MDL Number: MFCD02091088
• PubChem SID: 180679314
• PubChem CID: 816925

CALCULATED PROPERTIES

• Acid pKa: 16.404387
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4194659
• LogD (pH = 7.4): -0.10578513
• Log P: 0.10191336
• Molar Refractivity: 39.1593 cm^3
• Polarizability: 13.394767 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%