N-(2-amino-6-tert-butylpyrimidin-4-yl)-2,3,3-trichloroprop-2-enamide

• ChemBase ID: 81662
• Molecular Formular: C11H13Cl3N4O
• Molecular Mass: 323.60612
• Monoisotopic Mass: 322.0154941
• SMILES: n1c(cc(nc1N)C(C)(C)C)NC(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: Nc1nc(NC(=O)C(=C(Cl)Cl)Cl)cc(n1)C(C)(C)C
• InChI: InChI=1S/C11H13Cl3N4O/c1-11(2,3)5-4-6(18-10(15)16-5)17-9(19)7(12)8(13)14/h4H,1-3H3,(H3,15,16,17,18,19)
• InChIKey: APNZYJMSCYAPTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-amino-6-tert-butylpyrimidin-4-yl)-2,3,3-trichloroprop-2-enamide
• IUPAC Traditional name: N-(2-amino-6-tert-butylpyrimidin-4-yl)-2,3,3-trichloroprop-2-enamide
• Synonyms: N1-[2-amino-6-(tert-butyl)pyrimidin-4-yl]-2,3,3-trichloroacrylamide

Database IDs

• MDL Number: MFCD00113702
• PubChem SID: 162068781
• PubChem CID: 2777591

CALCULATED PROPERTIES

• Acid pKa: 11.385834
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.531421
• LogD (pH = 7.4): 3.5617986
• Log P: 3.5622437
• Molar Refractivity: 90.6777 cm^3
• Polarizability: 29.174074 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true