5-methoxypyrimidin-4-amine

• ChemBase ID: 288100
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 125.05891186
• SMILES: Nc1ncncc1OC
• Canonical SMILES: COc1cncnc1N
• InChI: InChI=1S/C5H7N3O/c1-9-4-2-7-3-8-5(4)6/h2-3H,1H3,(H2,6,7,8)
• InChIKey: SEEZTIHVTBTNSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 695-86-3
• MDL Number: MFCD01646126
• PubChem SID: 180673631
• PubChem CID: 817704

CALCULATED PROPERTIES

• Acid pKa: 19.030046
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.51322955
• LogD (pH = 7.4): -0.34507468
• Log P: -0.34240425
• Molar Refractivity: 34.1994 cm^3
• Polarizability: 12.23186 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%