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

• ChemBase ID: 271624
• Molecular Formular: C9H12N4
• Molecular Mass: 176.21838
• Monoisotopic Mass: 176.1061964
• SMILES: c12c([nH]c(c2C)C)nc(nc1N)C
• Canonical SMILES: Cc1nc(N)c2c(n1)[nH]c(c2C)C
• InChI: InChI=1S/C9H12N4/c1-4-5(2)11-9-7(4)8(10)12-6(3)13-9/h1-3H3,(H3,10,11,12,13)
• InChIKey: ABYSHPMNLZCWGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11209881
• PubChem SID: 164327534
• PubChem CID: 13803176

CALCULATED PROPERTIES

• Acid pKa: 14.90974
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6775349
• LogD (pH = 7.4): 1.4968116
• Log P: 1.5298159
• Molar Refractivity: 53.5906 cm^3
• Polarizability: 19.505535 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.282

Product Information

• Purity: 95%