2,2-dimethyl-N-{4-oxo-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-2-yl}propanamide

• ChemBase ID: 289793
• Molecular Formular: C11H14N4O2
• Molecular Mass: 234.25446
• Monoisotopic Mass: 234.11167571
• SMILES: CC(C)(C)C(=O)Nc1nc2c(cc[nH]2)c(=O)[nH]1
• Canonical SMILES: O=C(C(C)(C)C)Nc1[nH]c(=O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C11H14N4O2/c1-11(2,3)9(17)15-10-13-7-6(4-5-12-7)8(16)14-10/h4-5H,1-3H3,(H3,12,13,14,15,16,17)
• InChIKey: LEGZZSRPJRCXSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-{4-oxo-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-2-yl}propanamide
• IUPAC Traditional name: 2,2-dimethyl-N-{4-oxo-3H,7H-pyrrolo[2,3-d]pyrimidin-2-yl}propanamide
• Synonyms: N-(4-Oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl)pivalamide

Database IDs

• CAS Number: 137281-08-4
• MDL Number: MFCD11109810
• PubChem SID: 180675324
• PubChem CID: 10082759

CALCULATED PROPERTIES

• Acid pKa: 9.975371
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3946034
• LogD (pH = 7.4): 1.3963253
• Log P: 1.3972148
• Molar Refractivity: 63.347 cm^3
• Polarizability: 23.17113 Å^3
• Polar Surface Area: 86.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%