5H,6H,7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase ID: 289892
• Molecular Formular: C6H8N4
• Molecular Mass: 136.15452
• Monoisotopic Mass: 136.07489628
• SMILES: Nc1c2c(NCC2)ncn1
• Canonical SMILES: Nc1ncnc2c1CCN2
• InChI: InChI=1S/C6H8N4/c7-5-4-1-2-8-6(4)10-3-9-5/h3H,1-2H2,(H3,7,8,9,10)
• InChIKey: JTAXQEXXMJBSMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 5H,6H,7H-pyrrolo[2,3-d]pyrimidin-4-amine
• Synonyms: 6,7-Dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-amine

Database IDs

• CAS Number: 856600-01-6
• MDL Number: MFCD09787504
• PubChem SID: 180675423
• PubChem CID: 55264661

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5592846
• LogD (pH = 7.4): -0.26241818
• Log P: -0.0776088
• Molar Refractivity: 41.5531 cm^3
• Polarizability: 13.707818 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%