ethyl 3-[furan-2-ylmethyl-[6-(4-imidazol-1-ylphenoxy)-5-nitropyrimidin-4-yl]amino]propanoate

C23H22N6O6 — CID 3559109

About ethyl 3-[furan-2-ylmethyl-[6-(4-imidazol-1-ylphenoxy)-5-nitropyrimidin-4-yl]amino]propanoate

ethyl 3-[furan-2-ylmethyl-[6-(4-imidazol-1-ylphenoxy)-5-nitropyrimidin-4-yl]amino]propanoate (PubChem CID 3559109) has the molecular formula C23H22N6O6 and a molecular weight of 478.47 g/mol. Its IUPAC name is ethyl 3-[furan-2-ylmethyl-[6-(4-imidazol-1-ylphenoxy)-5-nitropyrimidin-4-yl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[furan-2-ylmethyl-[6-(4-imidazol-1-ylphenoxy)-5-nitropyrimidin-4-yl]amino]propanoate
• PubChem CID: 3559109
• Molecular Formula: C23H22N6O6
• Molecular Weight: 478.47 g/mol
• Exact Mass: 478.16
• IUPAC Name: ethyl 3-[furan-2-ylmethyl-[6-(4-imidazol-1-ylphenoxy)-5-nitropyrimidin-4-yl]amino]propanoate
• SMILES: CCOC(=O)CCN(Cc1ccco1)c1ncnc(Oc2ccc(-n3ccnc3)cc2)c1[N+](=O)[O-]
• InChI: InChI=1S/C23H22N6O6/c1-2-33-20(30)9-11-27(14-19-4-3-13-34-19)22-21(29(31)32)23(26-15-25-22)35-18-7-5-17(6-8-18)28-12-10-24-16-28/h3-8,10,12-13,15-16H,2,9,11,14H2,1H3
• InChIKey: BTICCSTWHLZODW-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 138.65 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.47
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[furan-2-ylmethyl-[6-(4-imidazol-1-ylphenoxy)-5-nitropyrimidin-4-yl]amino]propanoate?

The IUPAC name of ethyl 3-[furan-2-ylmethyl-[6-(4-imidazol-1-ylphenoxy)-5-nitropyrimidin-4-yl]amino]propanoate (CID 3559109) is ethyl 3-[furan-2-ylmethyl-[6-(4-imidazol-1-ylphenoxy)-5-nitropyrimidin-4-yl]amino]propanoate.

What is the SMILES notation for ethyl 3-[furan-2-ylmethyl-[6-(4-imidazol-1-ylphenoxy)-5-nitropyrimidin-4-yl]amino]propanoate?

The canonical SMILES for ethyl 3-[furan-2-ylmethyl-[6-(4-imidazol-1-ylphenoxy)-5-nitropyrimidin-4-yl]amino]propanoate is CCOC(=O)CCN(Cc1ccco1)c1ncnc(Oc2ccc(-n3ccnc3)cc2)c1[N+](=O)[O-].

What is the InChIKey of ethyl 3-[furan-2-ylmethyl-[6-(4-imidazol-1-ylphenoxy)-5-nitropyrimidin-4-yl]amino]propanoate?

The InChIKey is BTICCSTWHLZODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O6/c1-2-33-20(30)9-11-27(14-19-4-3-13-34-19)22-21(29(31)32)23(26-15-25-22)35-18-7-5-17(6-8-18)28-12-10-24-16-28/h3-8,10,12-13,15-16H,2,9,11,14H2,1H3.

What are the key properties of ethyl 3-[furan-2-ylmethyl-[6-(4-imidazol-1-ylphenoxy)-5-nitropyrimidin-4-yl]amino]propanoate?

ethyl 3-[furan-2-ylmethyl-[6-(4-imidazol-1-ylphenoxy)-5-nitropyrimidin-4-yl]amino]propanoate has a molecular weight of 478.47 g/mol, XLogP of 3.92, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[furan-2-ylmethyl-[6-(4-imidazol-1-ylphenoxy)-5-nitropyrimidin-4-yl]amino]propanoate is sourced from PubChem (CID 3559109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).