6-chloro-2-methoxypyrimidin-4-amine

• ChemBase ID: 67237
• Molecular Formular: C5H6ClN3O
• Molecular Mass: 159.57364
• Monoisotopic Mass: 159.01993951
• SMILES: c1(nc(cc(n1)Cl)N)OC
• Canonical SMILES: COc1nc(N)cc(n1)Cl
• InChI: InChI=1S/C5H6ClN3O/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3,(H2,7,8,9)
• InChIKey: AYUWLPGLWAGNHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-methoxypyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-2-methoxypyrimidin-4-amine
• Synonyms: 4-Amino-6-chloro-2-methoxypyrimidine

Database IDs

• CAS Number: 3286-55-3
• MDL Number: MFCD11053596
• PubChem SID: 162032973
• PubChem CID: 594248

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.159957
• LogD (pH = 7.4): 1.1605955
• Log P: 1.1606036
• Molar Refractivity: 40.0115 cm^3
• Polarizability: 14.251086 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%