7-tert-butyl-2,4-bis(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

• ChemBase ID: 45083
• Molecular Formular: C13H12F6N4O
• Molecular Mass: 354.2509992
• Monoisotopic Mass: 354.09153034
• SMILES: c12c(cn(c1nc(nc2C(F)(F)F)C(F)(F)F)C(C)(C)C)C(=O)N
• Canonical SMILES: NC(=O)c1cn(c2c1c(nc(n2)C(F)(F)F)C(F)(F)F)C(C)(C)C
• InChI: InChI=1S/C13H12F6N4O/c1-11(2,3)23-4-5(8(20)24)6-7(12(14,15)16)21-10(13(17,18)19)22-9(6)23/h4H,1-3H3,(H2,20,24)
• InChIKey: ZKRDDVSPCWNRQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-tert-butyl-2,4-bis(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
• IUPAC Traditional name: 7-tert-butyl-2,4-bis(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
• Synonyms: 7-(tert-Butyl)-2,4-bis(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

Database IDs

• MDL Number: MFCD12827804
• PubChem SID: 162049846
• PubChem CID: 45588332

CALCULATED PROPERTIES

• Acid pKa: 14.104968
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2864466
• LogD (pH = 7.4): 3.2864466
• Log P: 3.2864466
• Molar Refractivity: 72.7784 cm^3
• Polarizability: 25.99571 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 140 (dec) °C; >140° Dec

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%