ethyl 6-amino-5-cyano-2-methyl-4-[4-(morpholin-4-yl)phenyl]-4H-pyran-3-carboxylate

• ChemBase ID: 83151
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: O1C(=C(C(c2ccc(cc2)N2CCOCC2)C(=C1C)C(=O)OCC)C#N)N
• Canonical SMILES: CCOC(=O)C1=C(C)OC(=C(C1c1ccc(cc1)N1CCOCC1)C#N)N
• InChI: InChI=1S/C20H23N3O4/c1-3-26-20(24)17-13(2)27-19(22)16(12-21)18(17)14-4-6-15(7-5-14)23-8-10-25-11-9-23/h4-7,18H,3,8-11,22H2,1-2H3
• InChIKey: SJGQKMUIJVQXHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-amino-5-cyano-2-methyl-4-[4-(morpholin-4-yl)phenyl]-4H-pyran-3-carboxylate
• IUPAC Traditional name: ethyl 6-amino-5-cyano-2-methyl-4-[4-(morpholin-4-yl)phenyl]-4H-pyran-3-carboxylate
• Synonyms: ethyl 6-amino-5-cyano-2-methyl-4-(4-morpholinophenyl)-4H-pyran-3-carboxylate

Database IDs

• CAS Number: 368870-01-3
• MDL Number: MFCD03407312
• PubChem SID: 162070270
• PubChem CID: 2779719

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8530258
• LogD (pH = 7.4): 1.8532361
• Log P: 1.8532388
• Molar Refractivity: 112.7379 cm^3
• Polarizability: 38.45901 Å^3
• Polar Surface Area: 97.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%