ethyl (E)-3-[3-[2-[3-[1-(aminodiazenyl)ethylideneamino]-5-methoxyanilino]-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoate

C28H32N8O4 — CID 143967056

About ethyl (E)-3-[3-[2-[3-[1-(aminodiazenyl)ethylideneamino]-5-methoxyanilino]-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoate

ethyl (E)-3-[3-[2-[3-[1-(aminodiazenyl)ethylideneamino]-5-methoxyanilino]-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoate (PubChem CID 143967056) has the molecular formula C28H32N8O4 and a molecular weight of 544.62 g/mol. Its IUPAC name is ethyl (E)-3-[3-[2-[3-[1-(aminodiazenyl)ethylideneamino]-5-methoxyanilino]-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[3-[2-[3-[1-(aminodiazenyl)ethylideneamino]-5-methoxyanilino]-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoate
• PubChem CID: 143967056
• Molecular Formula: C28H32N8O4
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.25
• IUPAC Name: ethyl (E)-3-[3-[2-[3-[1-(aminodiazenyl)ethylideneamino]-5-methoxyanilino]-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1cccc(-c2cnc(Nc3cc(/N=C(C)/N=N/N)cc(OC)c3)nc2N2CCOCC2)c1
• InChI: InChI=1S/C28H32N8O4/c1-4-40-26(37)9-8-20-6-5-7-21(14-20)25-18-30-28(33-27(25)36-10-12-39-13-11-36)32-23-15-22(16-24(17-23)38-3)31-19(2)34-35-29/h5-9,14-18H,4,10-13H2,1-3H3,(H2,29,31,34)(H,30,32,33)/b9-8+
• InChIKey: NMCUTSWMOKOFPH-CMDGGOBGSA-N
• XLogP: 4.68
• TPSA: 148.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-[2-[3-[1-(aminodiazenyl)ethylideneamino]-5-methoxyanilino]-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[3-[2-[3-[1-(aminodiazenyl)ethylideneamino]-5-methoxyanilino]-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoate (CID 143967056) is ethyl (E)-3-[3-[2-[3-[1-(aminodiazenyl)ethylideneamino]-5-methoxyanilino]-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[3-[2-[3-[1-(aminodiazenyl)ethylideneamino]-5-methoxyanilino]-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[3-[2-[3-[1-(aminodiazenyl)ethylideneamino]-5-methoxyanilino]-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cccc(-c2cnc(Nc3cc(/N=C(C)/N=N/N)cc(OC)c3)nc2N2CCOCC2)c1.

What is the InChIKey of ethyl (E)-3-[3-[2-[3-[1-(aminodiazenyl)ethylideneamino]-5-methoxyanilino]-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoate?

The InChIKey is NMCUTSWMOKOFPH-CMDGGOBGSA-N. The full InChI is InChI=1S/C28H32N8O4/c1-4-40-26(37)9-8-20-6-5-7-21(14-20)25-18-30-28(33-27(25)36-10-12-39-13-11-36)32-23-15-22(16-24(17-23)38-3)31-19(2)34-35-29/h5-9,14-18H,4,10-13H2,1-3H3,(H2,29,31,34)(H,30,32,33)/b9-8+.

What are the key properties of ethyl (E)-3-[3-[2-[3-[1-(aminodiazenyl)ethylideneamino]-5-methoxyanilino]-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoate?

ethyl (E)-3-[3-[2-[3-[1-(aminodiazenyl)ethylideneamino]-5-methoxyanilino]-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoate has a molecular weight of 544.62 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[3-[2-[3-[1-(aminodiazenyl)ethylideneamino]-5-methoxyanilino]-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 143967056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).