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

C17H16IN3O3 — CID 118631160

IUPACethyl 2-[2-(4-iodophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate
SMILESCCOC(=O)Cn1c(C)cc(=O)n2cc(-c3ccc(I)cc3)nc12
InChIInChI=1S/C17H16IN3O3/c1-3-24-16(23)10-20-11(2)8-15(22)21-9-14(19-17(20)21)12-4-6-13(18)7-5-12/h4-9H,3,10H2,1-2H3
InChIKeyLLAPYAXAJYWRTA-UHFFFAOYSA-N
MW437.24 g/mol
LogP2.64
Rot. Bonds4

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

ethyl 2-[2-(4-iodophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate (PubChem CID 118631160) has the molecular formula C17H16IN3O3 and a molecular weight of 437.24 g/mol. Its IUPAC name is ethyl 2-[2-(4-iodophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-iodophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate
PubChem CID118631160
Molecular FormulaC17H16IN3O3
Molecular Weight437.24 g/mol
Exact Mass437.02
IUPAC Nameethyl 2-[2-(4-iodophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate
SMILESCCOC(=O)Cn1c(C)cc(=O)n2cc(-c3ccc(I)cc3)nc12
InChIInChI=1S/C17H16IN3O3/c1-3-24-16(23)10-20-11(2)8-15(22)21-9-14(19-17(20)21)12-4-6-13(18)7-5-12/h4-9H,3,10H2,1-2H3
InChIKeyLLAPYAXAJYWRTA-UHFFFAOYSA-N
XLogP2.64
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.24
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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
Imidazopyridine 18c
CID 5329353
7-Methyl-2-phenylimidazo[1,2-a]pyrimidin-5-ol
CID 2763440
Ethyl 2-(7-methyl-5-oxo-2-phenylimidazo[1,2-a]pyrimidin-8-yl)acetate
CID 78426395
Ethyl 2-[7-methyl-2-(4-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate
CID 78426396
Ethyl 2-[2-(4-bromophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate
CID 78426398
2-(4-Chlorophenyl)-8-(2-ethoxyethyl)-7-methylimidazo[1,2-a]pyrimidin-5-one
CID 78426399
7-Methyl-2-(4-methylphenyl)-8-pentylimidazo[1,2-a]pyrimidin-5-one
CID 118631136
Methyl 2-[2-(4-chlorophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate
CID 118631138
2-(4-Fluorophenyl)-7-methyl-8-pentylimidazo[1,2-a]pyrimidin-5-one
CID 118631142
Tert-butyl 2-[2-(4-chlorophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate
CID 118631143
2-[2-(4-chlorophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]-N-ethyl-N-methylacetamide
CID 118631148

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-iodophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate?
The IUPAC name of ethyl 2-[2-(4-iodophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate (CID 118631160) is ethyl 2-[2-(4-iodophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(4-iodophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate?
The canonical SMILES for ethyl 2-[2-(4-iodophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate is CCOC(=O)Cn1c(C)cc(=O)n2cc(-c3ccc(I)cc3)nc12.
What is the InChIKey of ethyl 2-[2-(4-iodophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate?
The InChIKey is LLAPYAXAJYWRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16IN3O3/c1-3-24-16(23)10-20-11(2)8-15(22)21-9-14(19-17(20)21)12-4-6-13(18)7-5-12/h4-9H,3,10H2,1-2H3.
What are the key properties of ethyl 2-[2-(4-iodophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate?
ethyl 2-[2-(4-iodophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate has a molecular weight of 437.24 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-iodophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate is sourced from PubChem (CID 118631160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).