N-(3-amino-4-fluorophenyl)-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase ID: 258189
• Molecular Formular: C12H11FN4O2
• Molecular Mass: 262.2397432
• Monoisotopic Mass: 262.08660383
• SMILES: c1(=O)n(CC(=O)Nc2cc(c(cc2)F)N)cccn1
• Canonical SMILES: O=C(Cn1cccnc1=O)Nc1ccc(c(c1)N)F
• InChI: InChI=1S/C12H11FN4O2/c13-9-3-2-8(6-10(9)14)16-11(18)7-17-5-1-4-15-12(17)19/h1-6H,7,14H2,(H,16,18)
• InChIKey: SOUGXQUEWLMHAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-fluorophenyl)-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC Traditional name: N-(3-amino-4-fluorophenyl)-2-(2-oxopyrimidin-1-yl)acetamide
• Synonyms: N-(3-amino-4-fluorophenyl)-2-(2-oxopyrimidin-1(2H)-yl)acetamide

Database IDs

• MDL Number: MFCD09733207
• PubChem SID: 164314099
• PubChem CID: 16786451

CALCULATED PROPERTIES

• Acid pKa: 12.22459
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.19681434
• LogD (pH = 7.4): -0.1966775
• Log P: -0.19666919
• Molar Refractivity: 69.2542 cm^3
• Polarizability: 24.456085 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C
• Hydrophobicity(logP): -0.634

Product Information

• Purity: 95%