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

C17H18N4O3 — CID 118631156

IUPACethyl 2-[2-(4-aminophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate
SMILESCCOC(=O)Cn1c(C)cc(=O)n2cc(-c3ccc(N)cc3)nc12
InChIInChI=1S/C17H18N4O3/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,3,10,18H2,1-2H3
InChIKeyJKRCWTYPGIPDMH-UHFFFAOYSA-N
MW326.36 g/mol
LogP1.62
Rot. Bonds4

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

ethyl 2-[2-(4-aminophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate (PubChem CID 118631156) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is ethyl 2-[2-(4-aminophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-aminophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate
PubChem CID118631156
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Nameethyl 2-[2-(4-aminophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate
SMILESCCOC(=O)Cn1c(C)cc(=O)n2cc(-c3ccc(N)cc3)nc12
InChIInChI=1S/C17H18N4O3/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,3,10,18H2,1-2H3
InChIKeyJKRCWTYPGIPDMH-UHFFFAOYSA-N
XLogP1.62
TPSA91.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-aminophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate?
The IUPAC name of ethyl 2-[2-(4-aminophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate (CID 118631156) is ethyl 2-[2-(4-aminophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(4-aminophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate?
The canonical SMILES for ethyl 2-[2-(4-aminophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate is CCOC(=O)Cn1c(C)cc(=O)n2cc(-c3ccc(N)cc3)nc12.
What is the InChIKey of ethyl 2-[2-(4-aminophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate?
The InChIKey is JKRCWTYPGIPDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/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,3,10,18H2,1-2H3.
What are the key properties of ethyl 2-[2-(4-aminophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate?
ethyl 2-[2-(4-aminophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate has a molecular weight of 326.36 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-aminophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate is sourced from PubChem (CID 118631156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).