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

C28H32N8O4 — CID 143967056

IUPACethyl (E)-3-[3-[2-[3-[1-(aminodiazenyl)ethylideneamino]-5-methoxyanilino]-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(-c2cnc(Nc3cc(/N=C(C)/N=N/N)cc(OC)c3)nc2N2CCOCC2)c1
InChIInChI=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+
InChIKeyNMCUTSWMOKOFPH-CMDGGOBGSA-N
MW544.62 g/mol
LogP4.68
Rot. Bonds9

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 Nameethyl (E)-3-[3-[2-[3-[1-(aminodiazenyl)ethylideneamino]-5-methoxyanilino]-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoate
PubChem CID143967056
Molecular FormulaC28H32N8O4
Molecular Weight544.62 g/mol
Exact Mass544.25
IUPAC Nameethyl (E)-3-[3-[2-[3-[1-(aminodiazenyl)ethylideneamino]-5-methoxyanilino]-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(-c2cnc(Nc3cc(/N=C(C)/N=N/N)cc(OC)c3)nc2N2CCOCC2)c1
InChIInChI=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+
InChIKeyNMCUTSWMOKOFPH-CMDGGOBGSA-N
XLogP4.68
TPSA148.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.62
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

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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).