ethyl 2-[7-methyl-2-(3-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate

C17H16N4O5 — CID 118631154

IUPACethyl 2-[7-methyl-2-(3-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate
SMILESCCOC(=O)Cn1c(C)cc(=O)n2cc(-c3cccc([N+](=O)[O-])c3)nc12
InChIInChI=1S/C17H16N4O5/c1-3-26-16(23)10-19-11(2)7-15(22)20-9-14(18-17(19)20)12-5-4-6-13(8-12)21(24)25/h4-9H,3,10H2,1-2H3
InChIKeyRBJSNZPUOFDSFG-UHFFFAOYSA-N
MW356.34 g/mol
LogP1.94
Rot. Bonds5

About ethyl 2-[7-methyl-2-(3-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate

ethyl 2-[7-methyl-2-(3-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate (PubChem CID 118631154) has the molecular formula C17H16N4O5 and a molecular weight of 356.34 g/mol. Its IUPAC name is ethyl 2-[7-methyl-2-(3-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-methyl-2-(3-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate
PubChem CID118631154
Molecular FormulaC17H16N4O5
Molecular Weight356.34 g/mol
Exact Mass356.11
IUPAC Nameethyl 2-[7-methyl-2-(3-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate
SMILESCCOC(=O)Cn1c(C)cc(=O)n2cc(-c3cccc([N+](=O)[O-])c3)nc12
InChIInChI=1S/C17H16N4O5/c1-3-26-16(23)10-19-11(2)7-15(22)20-9-14(18-17(19)20)12-5-4-6-13(8-12)21(24)25/h4-9H,3,10H2,1-2H3
InChIKeyRBJSNZPUOFDSFG-UHFFFAOYSA-N
XLogP1.94
TPSA108.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-methyl-2-(3-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate?
The IUPAC name of ethyl 2-[7-methyl-2-(3-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate (CID 118631154) is ethyl 2-[7-methyl-2-(3-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate.
What is the SMILES notation for ethyl 2-[7-methyl-2-(3-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate?
The canonical SMILES for ethyl 2-[7-methyl-2-(3-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate is CCOC(=O)Cn1c(C)cc(=O)n2cc(-c3cccc([N+](=O)[O-])c3)nc12.
What is the InChIKey of ethyl 2-[7-methyl-2-(3-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate?
The InChIKey is RBJSNZPUOFDSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5/c1-3-26-16(23)10-19-11(2)7-15(22)20-9-14(18-17(19)20)12-5-4-6-13(8-12)21(24)25/h4-9H,3,10H2,1-2H3.
What are the key properties of ethyl 2-[7-methyl-2-(3-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate?
ethyl 2-[7-methyl-2-(3-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate has a molecular weight of 356.34 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-methyl-2-(3-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate is sourced from PubChem (CID 118631154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).