5-(4-iodophenyl)-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidine-2,4-dione

• ChemBase ID: 78070
• Molecular Formular: C12H8IN3O2
• Molecular Mass: 353.11529
• Monoisotopic Mass: 352.96612451
• SMILES: [nH]1c(=O)[nH]c(=O)c2c1[nH]cc2c1ccc(cc1)I
• Canonical SMILES: Ic1ccc(cc1)c1c[nH]c2c1c(=O)[nH]c(=O)[nH]2
• InChI: InChI=1S/C12H8IN3O2/c13-7-3-1-6(2-4-7)8-5-14-10-9(8)11(17)16-12(18)15-10/h1-5H,(H3,14,15,16,17,18)
• InChIKey: YGNWVBNWTSLGCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-iodophenyl)-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
• IUPAC Traditional name: 5-(4-iodophenyl)-1H,3H,7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
• Synonyms: 1,7-Dihydro-5-(4-iodophenyl)pyrrolo[2,3-d]pyrimidine-2,4-dione; 5-(4-Iodophenyl)-1H-pyrrolo[2,3-d]pyrimidine-2,4(3H,7H)-dione

Database IDs

• PubChem SID: 162104398
• PubChem CID: 51341960

CALCULATED PROPERTIES

• Acid pKa: 10.5535555
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.1422887
• LogD (pH = 7.4): 3.1419911
• Log P: 3.1422925
• Molar Refractivity: 76.2869 cm^3
• Polarizability: 29.283249 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant