ethyl 2-[2-(2-tert-butyl-5-cyanophenoxy)-6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate

C30H33N7O7 — CID 22103086

About ethyl 2-[2-(2-tert-butyl-5-cyanophenoxy)-6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate

ethyl 2-[2-(2-tert-butyl-5-cyanophenoxy)-6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate (PubChem CID 22103086) has the molecular formula C30H33N7O7 and a molecular weight of 603.64 g/mol. Its IUPAC name is ethyl 2-[2-(2-tert-butyl-5-cyanophenoxy)-6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate.

Molecular Properties

• Compound Name: ethyl 2-[2-(2-tert-butyl-5-cyanophenoxy)-6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate
• PubChem CID: 22103086
• Molecular Formula: C30H33N7O7
• Molecular Weight: 603.64 g/mol
• Exact Mass: 603.24
• IUPAC Name: ethyl 2-[2-(2-tert-butyl-5-cyanophenoxy)-6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate
• SMILES: CCOC(=O)COc1nc(Oc2cc(C#N)ccc2C(C)(C)C)nc(Oc2cc(C3=NCCN3)cc(N(C)C)c2)c1[N+](=O)[O-]
• InChI: InChI=1S/C30H33N7O7/c1-7-41-24(38)17-42-27-25(37(39)40)28(43-21-14-19(26-32-10-11-33-26)13-20(15-21)36(5)6)35-29(34-27)44-23-12-18(16-31)8-9-22(23)30(2,3)4/h8-9,12-15H,7,10-11,17H2,1-6H3,(H,32,33)
• InChIKey: ASCGUTOOWXDRDS-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 174.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.64
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 2-[2-(2-tert-butyl-5-cyanophenoxy)-6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate?

The IUPAC name of ethyl 2-[2-(2-tert-butyl-5-cyanophenoxy)-6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate (CID 22103086) is ethyl 2-[2-(2-tert-butyl-5-cyanophenoxy)-6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate.

What is the SMILES notation for ethyl 2-[2-(2-tert-butyl-5-cyanophenoxy)-6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate?

The canonical SMILES for ethyl 2-[2-(2-tert-butyl-5-cyanophenoxy)-6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate is CCOC(=O)COc1nc(Oc2cc(C#N)ccc2C(C)(C)C)nc(Oc2cc(C3=NCCN3)cc(N(C)C)c2)c1[N+](=O)[O-].

What is the InChIKey of ethyl 2-[2-(2-tert-butyl-5-cyanophenoxy)-6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate?

The InChIKey is ASCGUTOOWXDRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O7/c1-7-41-24(38)17-42-27-25(37(39)40)28(43-21-14-19(26-32-10-11-33-26)13-20(15-21)36(5)6)35-29(34-27)44-23-12-18(16-31)8-9-22(23)30(2,3)4/h8-9,12-15H,7,10-11,17H2,1-6H3,(H,32,33).

What are the key properties of ethyl 2-[2-(2-tert-butyl-5-cyanophenoxy)-6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate?

ethyl 2-[2-(2-tert-butyl-5-cyanophenoxy)-6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate has a molecular weight of 603.64 g/mol, XLogP of 4.50, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(2-tert-butyl-5-cyanophenoxy)-6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate is sourced from PubChem (CID 22103086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).