2-amino-5-(4-iodophenyl)-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one

• ChemBase ID: 78068
• Molecular Formular: C12H9IN4O
• Molecular Mass: 352.13053
• Monoisotopic Mass: 351.98210893
• SMILES: n1c([nH]c(=O)c2c1[nH]cc2c1ccc(cc1)I)N
• Canonical SMILES: Ic1ccc(cc1)c1c[nH]c2c1c(=O)[nH]c(n2)N
• InChI: InChI=1S/C12H9IN4O/c13-7-3-1-6(2-4-7)8-5-15-10-9(8)11(18)17-12(14)16-10/h1-5H,(H4,14,15,16,17,18)
• InChIKey: PCDOICLRIVXYQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(4-iodophenyl)-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 2-amino-5-(4-iodophenyl)-3H,7H-pyrrolo[2,3-d]pyrimidin-4-one
• Synonyms: 2-Amino-5-(4-iodophenyl)-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one; 2-Amino-5-(4-iodophenyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one

Database IDs

• PubChem SID: 162104341
• PubChem CID: 51341941

CALCULATED PROPERTIES

• Acid pKa: 10.994002
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.1804488
• LogD (pH = 7.4): 2.2418447
• Log P: 2.2424066
• Molar Refractivity: 78.6995 cm^3
• Polarizability: 29.878717 Å^3
• Polar Surface Area: 83.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant