2-[[6-(4-chlorophenyl)-9-oxo-5H-imidazo[1,2-a]purin-3-yl]methoxy]ethyl acetate

C18H16ClN5O4 — CID 10201091

IUPAC2-[[6-(4-chlorophenyl)-9-oxo-5H-imidazo[1,2-a]purin-3-yl]methoxy]ethyl acetate
SMILESCC(=O)OCCOCn1cnc2c(=O)n3cc(-c4ccc(Cl)cc4)[nH]c3nc21
InChIInChI=1S/C18H16ClN5O4/c1-11(25)28-7-6-27-10-23-9-20-15-16(23)22-18-21-14(8-24(18)17(15)26)12-2-4-13(19)5-3-12/h2-5,8-9H,6-7,10H2,1H3,(H,21,22)
InChIKeyNUPRBALXIJFOCR-UHFFFAOYSA-N
MW401.81 g/mol
LogP2.23
Rot. Bonds6

About 2-[[6-(4-chlorophenyl)-9-oxo-5H-imidazo[1,2-a]purin-3-yl]methoxy]ethyl acetate

2-[[6-(4-chlorophenyl)-9-oxo-5H-imidazo[1,2-a]purin-3-yl]methoxy]ethyl acetate (PubChem CID 10201091) has the molecular formula C18H16ClN5O4 and a molecular weight of 401.81 g/mol. Its IUPAC name is 2-[[6-(4-chlorophenyl)-9-oxo-5H-imidazo[1,2-a]purin-3-yl]methoxy]ethyl acetate.

Molecular Properties

Compound Name2-[[6-(4-chlorophenyl)-9-oxo-5H-imidazo[1,2-a]purin-3-yl]methoxy]ethyl acetate
PubChem CID10201091
Molecular FormulaC18H16ClN5O4
Molecular Weight401.81 g/mol
Exact Mass401.09
IUPAC Name2-[[6-(4-chlorophenyl)-9-oxo-5H-imidazo[1,2-a]purin-3-yl]methoxy]ethyl acetate
SMILESCC(=O)OCCOCn1cnc2c(=O)n3cc(-c4ccc(Cl)cc4)[nH]c3nc21
InChIInChI=1S/C18H16ClN5O4/c1-11(25)28-7-6-27-10-23-9-20-15-16(23)22-18-21-14(8-24(18)17(15)26)12-2-4-13(19)5-3-12/h2-5,8-9H,6-7,10H2,1H3,(H,21,22)
InChIKeyNUPRBALXIJFOCR-UHFFFAOYSA-N
XLogP2.23
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.81
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[6-(4-chlorophenyl)-9-oxo-5H-imidazo[1,2-a]purin-3-yl]methoxy]ethyl acetate with MolForge

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Related Compounds

[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] acetate
CID 513847
3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-(4-methoxyphenyl)-5H-imidazo[1,2-a]purin-9-one
CID 155525804
3-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-6-methyl-5H-imidazo[1,2-a]purin-9-one
CID 11047082
2-(imidazo[4,5-b]pyridin-3-ylmethoxy)ethyl acetate
CID 68879998
N-[9-[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide
CID 169440039
2-[(2-fluoro-6-sulfanylidene-3H-purin-9-yl)methoxy]ethyl acetate
CID 3011682
3-(4-hydroxybutyl)-6-thiophen-2-yl-5H-imidazo[1,2-a]purin-9-one
CID 155517907
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2,3-dimethylbutanoate
CID 135992007
2-[6-(4-aminophenyl)-2-chloropurin-9-yl]ethyl acetate
CID 58285303
2-[(6-anilinopurin-9-yl)methoxy]ethyl acetate
CID 102255903
2-chloro-9-(2-hydroxyethoxymethyl)-1H-purin-6-one
CID 135675129
2-[(1-acetyl-2-amino-6-oxopurin-7-yl)methoxy]ethyl acetate
CID 67406728

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-chlorophenyl)-9-oxo-5H-imidazo[1,2-a]purin-3-yl]methoxy]ethyl acetate?
The IUPAC name of 2-[[6-(4-chlorophenyl)-9-oxo-5H-imidazo[1,2-a]purin-3-yl]methoxy]ethyl acetate (CID 10201091) is 2-[[6-(4-chlorophenyl)-9-oxo-5H-imidazo[1,2-a]purin-3-yl]methoxy]ethyl acetate.
What is the SMILES notation for 2-[[6-(4-chlorophenyl)-9-oxo-5H-imidazo[1,2-a]purin-3-yl]methoxy]ethyl acetate?
The canonical SMILES for 2-[[6-(4-chlorophenyl)-9-oxo-5H-imidazo[1,2-a]purin-3-yl]methoxy]ethyl acetate is CC(=O)OCCOCn1cnc2c(=O)n3cc(-c4ccc(Cl)cc4)[nH]c3nc21.
What is the InChIKey of 2-[[6-(4-chlorophenyl)-9-oxo-5H-imidazo[1,2-a]purin-3-yl]methoxy]ethyl acetate?
The InChIKey is NUPRBALXIJFOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O4/c1-11(25)28-7-6-27-10-23-9-20-15-16(23)22-18-21-14(8-24(18)17(15)26)12-2-4-13(19)5-3-12/h2-5,8-9H,6-7,10H2,1H3,(H,21,22).
What are the key properties of 2-[[6-(4-chlorophenyl)-9-oxo-5H-imidazo[1,2-a]purin-3-yl]methoxy]ethyl acetate?
2-[[6-(4-chlorophenyl)-9-oxo-5H-imidazo[1,2-a]purin-3-yl]methoxy]ethyl acetate has a molecular weight of 401.81 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-chlorophenyl)-9-oxo-5H-imidazo[1,2-a]purin-3-yl]methoxy]ethyl acetate is sourced from PubChem (CID 10201091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).