(2E)-3-(dimethylamino)-1-[4-(pyrimidin-2-yloxy)phenyl]but-2-en-1-one

• ChemBase ID: 44698
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: C(=C(\N(C)C)/C)/C(=O)c1ccc(Oc2ncccn2)cc1
• Canonical SMILES: CN(/C(=C/C(=O)c1ccc(cc1)Oc1ncccn1)/C)C
• InChI: InChI=1S/C16H17N3O2/c1-12(19(2)3)11-15(20)13-5-7-14(8-6-13)21-16-17-9-4-10-18-16/h4-11H,1-3H3/b12-11+
• InChIKey: MDGRAOKRWCLFBS-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(dimethylamino)-1-[4-(pyrimidin-2-yloxy)phenyl]but-2-en-1-one; 3-(dimethylamino)-1-[4-(pyrimidin-2-yloxy)phenyl]but-2-en-1-one
• IUPAC Traditional name: (2E)-3-(dimethylamino)-1-[4-(pyrimidin-2-yloxy)phenyl]but-2-en-1-one; 3-(dimethylamino)-1-[4-(pyrimidin-2-yloxy)phenyl]but-2-en-1-one
• Synonyms: 3-(Dimethylamino)-1-[4-(2-pyrimidinyloxy)phenyl]-2-buten-1-one

Database IDs

• MDL Number: MFCD09152761
• PubChem SID: 162049461
• PubChem CID: 24213906

CALCULATED PROPERTIES

• Acid pKa: 17.668428
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.244428
• LogD (pH = 7.4): 2.1608872
• Log P: 2.2031236
• Molar Refractivity: 83.4832 cm^3
• Polarizability: 30.866213 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184 °C; 182-184°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%