methyl 2-(1-benzyl-4-methyl-9-oxoimidazo[1,2-a]purin-7-yl)-2-oxoacetate

C18H15N5O4 — CID 10570836

IUPACmethyl 2-(1-benzyl-4-methyl-9-oxoimidazo[1,2-a]purin-7-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1cnc2n(C)c3ncn(Cc4ccccc4)c3c(=O)n12
InChIInChI=1S/C18H15N5O4/c1-21-15-13(22(10-20-15)9-11-6-4-3-5-7-11)16(25)23-12(8-19-18(21)23)14(24)17(26)27-2/h3-8,10H,9H2,1-2H3
InChIKeyWFCUILHETYCBAN-UHFFFAOYSA-N
MW365.35 g/mol
LogP0.79
Rot. Bonds4

About methyl 2-(1-benzyl-4-methyl-9-oxoimidazo[1,2-a]purin-7-yl)-2-oxoacetate

methyl 2-(1-benzyl-4-methyl-9-oxoimidazo[1,2-a]purin-7-yl)-2-oxoacetate (PubChem CID 10570836) has the molecular formula C18H15N5O4 and a molecular weight of 365.35 g/mol. Its IUPAC name is methyl 2-(1-benzyl-4-methyl-9-oxoimidazo[1,2-a]purin-7-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(1-benzyl-4-methyl-9-oxoimidazo[1,2-a]purin-7-yl)-2-oxoacetate
PubChem CID10570836
Molecular FormulaC18H15N5O4
Molecular Weight365.35 g/mol
Exact Mass365.11
IUPAC Namemethyl 2-(1-benzyl-4-methyl-9-oxoimidazo[1,2-a]purin-7-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1cnc2n(C)c3ncn(Cc4ccccc4)c3c(=O)n12
InChIInChI=1S/C18H15N5O4/c1-21-15-13(22(10-20-15)9-11-6-4-3-5-7-11)16(25)23-12(8-19-18(21)23)14(24)17(26)27-2/h3-8,10H,9H2,1-2H3
InChIKeyWFCUILHETYCBAN-UHFFFAOYSA-N
XLogP0.79
TPSA100.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-(1-benzyl-4-methyl-9-oxoimidazo[1,2-a]purin-7-yl)-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-benzyl-1-bromo-3-methylpurine-2,6-dione
CID 141307153
1-benzyl-7-[2-(dimethylamino)ethyl]-4,6-dimethylimidazo[1,2-a]purin-9-one
CID 100948940
7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 3041753
4-(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)butoxy-hydroxy-oxophosphanium
CID 67652927
7-benzyl-3-butan-2-yl-1-methylpurine-2,6-dione
CID 11544137
7-benzyl-1-(5-hydroxyhexyl)-3-methylpurine-2,6-dione;ethane
CID 142022461
methyl 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]acetate
CID 5136693
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-propylacetamide
CID 112773960
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-phenylacetamide
CID 16567061
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide
CID 112817918
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetamide
CID 3384406
N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 45497695

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-benzyl-4-methyl-9-oxoimidazo[1,2-a]purin-7-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(1-benzyl-4-methyl-9-oxoimidazo[1,2-a]purin-7-yl)-2-oxoacetate (CID 10570836) is methyl 2-(1-benzyl-4-methyl-9-oxoimidazo[1,2-a]purin-7-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(1-benzyl-4-methyl-9-oxoimidazo[1,2-a]purin-7-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(1-benzyl-4-methyl-9-oxoimidazo[1,2-a]purin-7-yl)-2-oxoacetate is COC(=O)C(=O)c1cnc2n(C)c3ncn(Cc4ccccc4)c3c(=O)n12.
What is the InChIKey of methyl 2-(1-benzyl-4-methyl-9-oxoimidazo[1,2-a]purin-7-yl)-2-oxoacetate?
The InChIKey is WFCUILHETYCBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O4/c1-21-15-13(22(10-20-15)9-11-6-4-3-5-7-11)16(25)23-12(8-19-18(21)23)14(24)17(26)27-2/h3-8,10H,9H2,1-2H3.
What are the key properties of methyl 2-(1-benzyl-4-methyl-9-oxoimidazo[1,2-a]purin-7-yl)-2-oxoacetate?
methyl 2-(1-benzyl-4-methyl-9-oxoimidazo[1,2-a]purin-7-yl)-2-oxoacetate has a molecular weight of 365.35 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-benzyl-4-methyl-9-oxoimidazo[1,2-a]purin-7-yl)-2-oxoacetate is sourced from PubChem (CID 10570836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).