ethyl 2-[7-methyl-2-(4-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate

C17H16N4O5 — CID 78426396

IUPACethyl 2-[7-methyl-2-(4-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate
SMILESCCOC(=O)Cn1c(C)cc(=O)n2cc(-c3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/C17H16N4O5/c1-3-26-16(23)10-19-11(2)8-15(22)20-9-14(18-17(19)20)12-4-6-13(7-5-12)21(24)25/h4-9H,3,10H2,1-2H3
InChIKeyJBONYNPFDAFZSP-UHFFFAOYSA-N
MW356.34 g/mol
LogP1.94
Rot. Bonds5

About ethyl 2-[7-methyl-2-(4-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate

ethyl 2-[7-methyl-2-(4-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate (PubChem CID 78426396) has the molecular formula C17H16N4O5 and a molecular weight of 356.34 g/mol. Its IUPAC name is ethyl 2-[7-methyl-2-(4-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-methyl-2-(4-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate
PubChem CID78426396
Molecular FormulaC17H16N4O5
Molecular Weight356.34 g/mol
Exact Mass356.11
IUPAC Nameethyl 2-[7-methyl-2-(4-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate
SMILESCCOC(=O)Cn1c(C)cc(=O)n2cc(-c3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/C17H16N4O5/c1-3-26-16(23)10-19-11(2)8-15(22)20-9-14(18-17(19)20)12-4-6-13(7-5-12)21(24)25/h4-9H,3,10H2,1-2H3
InChIKeyJBONYNPFDAFZSP-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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Related Compounds

Ethyl 2-[2-(4-chlorophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate
CID 118631140
Ethyl [5-(4-nitrophenyl)-1H-imidazol-1-yl]acetate
CID 623774
Ethyl 2-(7-methyl-5-oxo-2-phenylimidazo[1,2-a]pyrimidin-8-yl)acetate
CID 78426395
Ethyl 2-[2-(4-bromophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate
CID 78426398
Methyl 2-[2-(4-chlorophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate
CID 118631138
Ethyl 2-[2-(4-fluorophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate
CID 118631152
Ethyl 2-[7-methyl-2-(3-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate
CID 118631154
Ethyl 2-[2-(4-iodophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate
CID 118631160
ethyl [4-(4-nitrophenyl)-1H-imidazol-1-yl]acetate
CID 892662
N-(3,4-dimethylphenyl)-2-[5-(4-nitrophenyl)-1H-imidazol-1-yl]acetamide
CID 1292322
2-(2-Nitro-8-oxo-6-phenylimidazo[1,2-a]pyrazin-7-yl)ethyl acetate
CID 155522659
Ethyl 2-[2-(3-bromophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate
CID 78426254

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-methyl-2-(4-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate?
The IUPAC name of ethyl 2-[7-methyl-2-(4-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate (CID 78426396) is ethyl 2-[7-methyl-2-(4-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate.
What is the SMILES notation for ethyl 2-[7-methyl-2-(4-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate?
The canonical SMILES for ethyl 2-[7-methyl-2-(4-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate is CCOC(=O)Cn1c(C)cc(=O)n2cc(-c3ccc([N+](=O)[O-])cc3)nc12.
What is the InChIKey of ethyl 2-[7-methyl-2-(4-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate?
The InChIKey is JBONYNPFDAFZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5/c1-3-26-16(23)10-19-11(2)8-15(22)20-9-14(18-17(19)20)12-4-6-13(7-5-12)21(24)25/h4-9H,3,10H2,1-2H3.
What are the key properties of ethyl 2-[7-methyl-2-(4-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate?
ethyl 2-[7-methyl-2-(4-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-(4-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate is sourced from PubChem (CID 78426396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).