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

C21H25IN6O5 — CID 89052846

IUPACethyl 2-[(6-amino-2-carboniodidoyl-5-nitropyrimidin-4-yl)-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate
SMILESCCOC(=O)CN(Cc1cccc(CN2CCCC2)c1)c1nc(C(=O)I)nc(N)c1[N+](=O)[O-]
InChIInChI=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)
InChIKeyXMYKQZXRECHUJR-UHFFFAOYSA-N
MW568.37 g/mol
LogP2.71
Rot. Bonds10

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 Nameethyl 2-[(6-amino-2-carboniodidoyl-5-nitropyrimidin-4-yl)-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate
PubChem CID89052846
Molecular FormulaC21H25IN6O5
Molecular Weight568.37 g/mol
Exact Mass568.09
IUPAC Nameethyl 2-[(6-amino-2-carboniodidoyl-5-nitropyrimidin-4-yl)-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate
SMILESCCOC(=O)CN(Cc1cccc(CN2CCCC2)c1)c1nc(C(=O)I)nc(N)c1[N+](=O)[O-]
InChIInChI=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)
InChIKeyXMYKQZXRECHUJR-UHFFFAOYSA-N
XLogP2.71
TPSA144.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).