4-methoxypyrimidin-5-amine

• ChemBase ID: 87347
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 125.05891186
• SMILES: n1c(c(cnc1)N)OC
• Canonical SMILES: COc1ncncc1N
• InChI: InChI=1S/C5H7N3O/c1-9-5-4(6)2-7-3-8-5/h2-3H,6H2,1H3
• InChIKey: GNGTVTHIGJBTNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxypyrimidin-5-amine
• IUPAC Traditional name: 4-methoxypyrimidin-5-amine
• Synonyms: 4-Methoxypyrimidin-5-amine; 5-Amino-4-methoxypyrimidine; 4-methoxypyrimidin-5-amine

Database IDs

• CAS Number: 15579-82-5
• MDL Number: MFCD09746186
• PubChem SID: 162074453
• PubChem CID: 13277465

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.343889
• LogD (pH = 7.4): -0.34242296
• Log P: -0.34240425
• Molar Refractivity: 34.1994 cm^3
• Polarizability: 12.236308 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 0.63

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%