N-(4-chloro-6-methylpyrimidin-2-yl)-2,2-dimethylpropanamide

• ChemBase ID: 85379
• Molecular Formular: C10H14ClN3O
• Molecular Mass: 227.69066
• Monoisotopic Mass: 227.08253976
• SMILES: n1c(cc(nc1NC(=O)C(C)(C)C)C)Cl
• Canonical SMILES: Cc1nc(nc(c1)Cl)NC(=O)C(C)(C)C
• InChI: InChI=1S/C10H14ClN3O/c1-6-5-7(11)13-9(12-6)14-8(15)10(2,3)4/h5H,1-4H3,(H,12,13,14,15)
• InChIKey: KTXBPDICPVIQGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-6-methylpyrimidin-2-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(4-chloro-6-methylpyrimidin-2-yl)-2,2-dimethylpropanamide
• Synonyms: N1-(4-chloro-6-methylpyrimidin-2-yl)-2,2-dimethylpropanamide

Database IDs

• MDL Number: MFCD00276921
• PubChem SID: 162072495
• PubChem CID: 2795338

CALCULATED PROPERTIES

• Acid pKa: 11.915466
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7213244
• LogD (pH = 7.4): 2.7213473
• Log P: 2.7213602
• Molar Refractivity: 61.6913 cm^3
• Polarizability: 22.692144 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true