4-methyl-7H-pyrrolo[2,3-d]pyrimidine

• ChemBase ID: 78067
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: n1cnc(c2c1[nH]cc2)C
• Canonical SMILES: Cc1ncnc2c1cc[nH]2
• InChI: InChI=1S/C7H7N3/c1-5-6-2-3-8-7(6)10-4-9-5/h2-4H,1H3,(H,8,9,10)
• InChIKey: QWIAHMVNMONKCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 4-methyl-7H-pyrrolo[2,3-d]pyrimidine
• Synonyms: 4-Methyl-7H-pyrrolo[2,3-d]pyrimidine

Database IDs

• PubChem SID: 162104433
• PubChem CID: 51341959

CALCULATED PROPERTIES

• Acid pKa: 14.305805
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.44428217
• LogD (pH = 7.4): 0.58136064
• Log P: 0.6473297
• Molar Refractivity: 38.3529 cm^3
• Polarizability: 14.847731 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant