4-(pyrazin-2-yl)pyrimidin-2-amine

• ChemBase ID: 41789
• Molecular Formular: C8H7N5
• Molecular Mass: 173.17468
• Monoisotopic Mass: 173.07014525
• SMILES: n1c(nccc1c1nccnc1)N
• Canonical SMILES: Nc1nccc(n1)c1nccnc1
• InChI: InChI=1S/C8H7N5/c9-8-12-2-1-6(13-8)7-5-10-3-4-11-7/h1-5H,(H2,9,12,13)
• InChIKey: GOLPWSHQDSVIQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrazin-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(pyrazin-2-yl)pyrimidin-2-amine
• Synonyms: 4-(2-Pyrazinyl)-2-pyrimidinamine

Database IDs

• CAS Number: 874792-15-1
• MDL Number: MFCD04036165
• PubChem SID: 162046552
• PubChem CID: 18526018

CALCULATED PROPERTIES

• Acid pKa: 16.285566
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.11775937
• LogD (pH = 7.4): -0.11683512
• Log P: -0.116823316
• Molar Refractivity: 47.4471 cm^3
• Polarizability: 18.84602 Å^3
• Polar Surface Area: 77.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209 °C; 207-209°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%