[2-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-6-methoxyphenyl] acetate

C21H24N4O5 — CID 54536317

IUPAC[2-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-6-methoxyphenyl] acetate
SMILESCCn1c(=O)c2c(nc(C=Cc3cccc(OC)c3OC(C)=O)n2C)n(CC)c1=O
InChIInChI=1S/C21H24N4O5/c1-6-24-19-17(20(27)25(7-2)21(24)28)23(4)16(22-19)12-11-14-9-8-10-15(29-5)18(14)30-13(3)26/h8-12H,6-7H2,1-5H3
InChIKeyZAAIJPRUJVIJHB-UHFFFAOYSA-N
MW412.45 g/mol
LogP2.04
Rot. Bonds6

About [2-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-6-methoxyphenyl] acetate

[2-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-6-methoxyphenyl] acetate (PubChem CID 54536317) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is [2-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-6-methoxyphenyl] acetate.

Molecular Properties

Compound Name[2-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-6-methoxyphenyl] acetate
PubChem CID54536317
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Name[2-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-6-methoxyphenyl] acetate
SMILESCCn1c(=O)c2c(nc(C=Cc3cccc(OC)c3OC(C)=O)n2C)n(CC)c1=O
InChIInChI=1S/C21H24N4O5/c1-6-24-19-17(20(27)25(7-2)21(24)28)23(4)16(22-19)12-11-14-9-8-10-15(29-5)18(14)30-13(3)26/h8-12H,6-7H2,1-5H3
InChIKeyZAAIJPRUJVIJHB-UHFFFAOYSA-N
XLogP2.04
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-acetyloxy-3-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenyl] acetate
CID 21460362
8-[2-(2,3-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074085
8-[(E)-2-(2,3-dihydroxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 135665339
8-[2-(4-acetyl-3-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 54510556
[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenyl] propanoate
CID 54445918
8-[2-(4-methoxynaphthalen-1-yl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
CID 3073693
8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074128
1,3-diethyl-8-[(E)-2-(2-methoxy-5-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione
CID 71696011
8-[2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074134
1,3-diethyl-8-[2-(4-methoxy-3-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione
CID 171148344
2-[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-methylacetamide
CID 123181278
8-[(E)-2-(3-bromophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 6448931

Frequently Asked Questions

What is the IUPAC name of [2-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-6-methoxyphenyl] acetate?
The IUPAC name of [2-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-6-methoxyphenyl] acetate (CID 54536317) is [2-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-6-methoxyphenyl] acetate.
What is the SMILES notation for [2-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-6-methoxyphenyl] acetate?
The canonical SMILES for [2-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-6-methoxyphenyl] acetate is CCn1c(=O)c2c(nc(C=Cc3cccc(OC)c3OC(C)=O)n2C)n(CC)c1=O.
What is the InChIKey of [2-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-6-methoxyphenyl] acetate?
The InChIKey is ZAAIJPRUJVIJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-6-24-19-17(20(27)25(7-2)21(24)28)23(4)16(22-19)12-11-14-9-8-10-15(29-5)18(14)30-13(3)26/h8-12H,6-7H2,1-5H3.
What are the key properties of [2-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-6-methoxyphenyl] acetate?
[2-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-6-methoxyphenyl] acetate has a molecular weight of 412.45 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-6-methoxyphenyl] acetate is sourced from PubChem (CID 54536317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).