ethyl 2-[6-(5-cyano-2-phenylmethoxyphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate

C31H27N5O9 — CID 54004808

About ethyl 2-[6-(5-cyano-2-phenylmethoxyphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate

ethyl 2-[6-(5-cyano-2-phenylmethoxyphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate (PubChem CID 54004808) has the molecular formula C31H27N5O9 and a molecular weight of 613.58 g/mol. Its IUPAC name is ethyl 2-[6-(5-cyano-2-phenylmethoxyphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate.

Molecular Properties

• Compound Name: ethyl 2-[6-(5-cyano-2-phenylmethoxyphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate
• PubChem CID: 54004808
• Molecular Formula: C31H27N5O9
• Molecular Weight: 613.58 g/mol
• Exact Mass: 613.18
• IUPAC Name: ethyl 2-[6-(5-cyano-2-phenylmethoxyphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate
• SMILES: CCOC(=O)COc1nc(Oc2cccc(C(=O)N(C)C)c2)nc(Oc2cc(C#N)ccc2OCc2ccccc2)c1[N+](=O)[O-]
• InChI: InChI=1S/C31H27N5O9/c1-4-41-26(37)19-43-28-27(36(39)40)29(34-31(33-28)44-23-12-8-11-22(16-23)30(38)35(2)3)45-25-15-21(17-32)13-14-24(25)42-18-20-9-6-5-7-10-20/h5-16H,4,18-19H2,1-3H3
• InChIKey: KOCMSTFSGYWULG-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 176.24 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	613.58
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-[6-(5-cyano-2-phenylmethoxyphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate?

The IUPAC name of ethyl 2-[6-(5-cyano-2-phenylmethoxyphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate (CID 54004808) is ethyl 2-[6-(5-cyano-2-phenylmethoxyphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate.

What is the SMILES notation for ethyl 2-[6-(5-cyano-2-phenylmethoxyphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate?

The canonical SMILES for ethyl 2-[6-(5-cyano-2-phenylmethoxyphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate is CCOC(=O)COc1nc(Oc2cccc(C(=O)N(C)C)c2)nc(Oc2cc(C#N)ccc2OCc2ccccc2)c1[N+](=O)[O-].

What is the InChIKey of ethyl 2-[6-(5-cyano-2-phenylmethoxyphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate?

The InChIKey is KOCMSTFSGYWULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O9/c1-4-41-26(37)19-43-28-27(36(39)40)29(34-31(33-28)44-23-12-8-11-22(16-23)30(38)35(2)3)45-25-15-21(17-32)13-14-24(25)42-18-20-9-6-5-7-10-20/h5-16H,4,18-19H2,1-3H3.

What are the key properties of ethyl 2-[6-(5-cyano-2-phenylmethoxyphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate?

ethyl 2-[6-(5-cyano-2-phenylmethoxyphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate has a molecular weight of 613.58 g/mol, XLogP of 5.06, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-(5-cyano-2-phenylmethoxyphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate is sourced from PubChem (CID 54004808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).