4-(dimethylamino)-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 284674
• Molecular Formular: C10H12N4O2
• Molecular Mass: 220.22788
• Monoisotopic Mass: 220.09602564
• SMILES: c12c(n(c(c1)C(=O)O)C)ncnc2N(C)C
• Canonical SMILES: CN(c1ncnc2c1cc(n2C)C(=O)O)C
• InChI: InChI=1S/C10H12N4O2/c1-13(2)8-6-4-7(10(15)16)14(3)9(6)12-5-11-8/h4-5H,1-3H3,(H,15,16)
• InChIKey: AHCVHLAGTASHTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 4-(dimethylamino)-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 4-(dimethylamino)-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD21602462
• PubChem SID: 180670205
• PubChem CID: 71758165

CALCULATED PROPERTIES

• Acid pKa: 3.1597753
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1875768
• LogD (pH = 7.4): -1.6498805
• Log P: -1.1769235
• Molar Refractivity: 60.5339 cm^3
• Polarizability: 22.037592 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.333

Product Information

• Purity: 95%