ethyl 2-[(6-amino-2-carboniodidoyl-5-nitropyrimidin-4-yl)-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate

C21H25IN6O5 — CID 89052846

About ethyl 2-[(6-amino-2-carboniodidoyl-5-nitropyrimidin-4-yl)-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate

ethyl 2-[(6-amino-2-carboniodidoyl-5-nitropyrimidin-4-yl)-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate (PubChem CID 89052846) has the molecular formula C21H25IN6O5 and a molecular weight of 568.37 g/mol. Its IUPAC name is ethyl 2-[(6-amino-2-carboniodidoyl-5-nitropyrimidin-4-yl)-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(6-amino-2-carboniodidoyl-5-nitropyrimidin-4-yl)-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate
• PubChem CID: 89052846
• Molecular Formula: C21H25IN6O5
• Molecular Weight: 568.37 g/mol
• Exact Mass: 568.09
• IUPAC Name: ethyl 2-[(6-amino-2-carboniodidoyl-5-nitropyrimidin-4-yl)-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate
• SMILES: CCOC(=O)CN(Cc1cccc(CN2CCCC2)c1)c1nc(C(=O)I)nc(N)c1[N+](=O)[O-]
• InChI: InChI=1S/C21H25IN6O5/c1-2-33-16(29)13-27(21-17(28(31)32)19(23)24-20(25-21)18(22)30)12-15-7-5-6-14(10-15)11-26-8-3-4-9-26/h5-7,10H,2-4,8-9,11-13H2,1H3,(H2,23,24,25)
• InChIKey: XMYKQZXRECHUJR-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 144.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.37
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-amino-2-carboniodidoyl-5-nitropyrimidin-4-yl)-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate?

The IUPAC name of ethyl 2-[(6-amino-2-carboniodidoyl-5-nitropyrimidin-4-yl)-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate (CID 89052846) is ethyl 2-[(6-amino-2-carboniodidoyl-5-nitropyrimidin-4-yl)-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate.

What is the SMILES notation for ethyl 2-[(6-amino-2-carboniodidoyl-5-nitropyrimidin-4-yl)-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate?

The canonical SMILES for ethyl 2-[(6-amino-2-carboniodidoyl-5-nitropyrimidin-4-yl)-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate is CCOC(=O)CN(Cc1cccc(CN2CCCC2)c1)c1nc(C(=O)I)nc(N)c1[N+](=O)[O-].

What is the InChIKey of ethyl 2-[(6-amino-2-carboniodidoyl-5-nitropyrimidin-4-yl)-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate?

The InChIKey is XMYKQZXRECHUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25IN6O5/c1-2-33-16(29)13-27(21-17(28(31)32)19(23)24-20(25-21)18(22)30)12-15-7-5-6-14(10-15)11-26-8-3-4-9-26/h5-7,10H,2-4,8-9,11-13H2,1H3,(H2,23,24,25).

What are the key properties of ethyl 2-[(6-amino-2-carboniodidoyl-5-nitropyrimidin-4-yl)-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate?

ethyl 2-[(6-amino-2-carboniodidoyl-5-nitropyrimidin-4-yl)-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate has a molecular weight of 568.37 g/mol, XLogP of 2.71, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(6-amino-2-carboniodidoyl-5-nitropyrimidin-4-yl)-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate is sourced from PubChem (CID 89052846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).