2-[7-(2-methoxyphenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetic acid

C19H22N6O5 — CID 22029407

IUPAC2-[7-(2-methoxyphenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetic acid
SMILESCOc1ccccc1-n1c(N2CCNCC2)nc2c1c(=O)n(CC(=O)O)c(=O)n2C
InChIInChI=1S/C19H22N6O5/c1-22-16-15(17(28)24(19(22)29)11-14(26)27)25(12-5-3-4-6-13(12)30-2)18(21-16)23-9-7-20-8-10-23/h3-6,20H,7-11H2,1-2H3,(H,26,27)
InChIKeySOFBMXATSWLMCA-UHFFFAOYSA-N
MW414.42 g/mol
LogP-0.61
Rot. Bonds5

About 2-[7-(2-methoxyphenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetic acid

2-[7-(2-methoxyphenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetic acid (PubChem CID 22029407) has the molecular formula C19H22N6O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is 2-[7-(2-methoxyphenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(2-methoxyphenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetic acid
PubChem CID22029407
Molecular FormulaC19H22N6O5
Molecular Weight414.42 g/mol
Exact Mass414.17
IUPAC Name2-[7-(2-methoxyphenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetic acid
SMILESCOc1ccccc1-n1c(N2CCNCC2)nc2c1c(=O)n(CC(=O)O)c(=O)n2C
InChIInChI=1S/C19H22N6O5/c1-22-16-15(17(28)24(19(22)29)11-14(26)27)25(12-5-3-4-6-13(12)30-2)18(21-16)23-9-7-20-8-10-23/h3-6,20H,7-11H2,1-2H3,(H,26,27)
InChIKeySOFBMXATSWLMCA-UHFFFAOYSA-N
XLogP-0.61
TPSA123.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[7-(2-methoxyphenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetic acid with MolForge

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Related Compounds

7-(2-methoxyphenyl)-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione
CID 22029482
7-(2-methoxyphenyl)-3-methyl-1-(2-phenoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029444
2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid
CID 22029835
2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide
CID 22029432
methyl 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzoate
CID 22029727
1-[2-(2-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029529
methane;1-[2-(2-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 159936155
1,3-dimethyl-7-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029882
ethyl 2-[9-(2-methoxyphenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
CID 16613908
2-ethyl-6-(2-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4890611
1,3-dimethyl-8-piperazin-1-yl-7-quinolin-8-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029539
1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029945

Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-methoxyphenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetic acid?
The IUPAC name of 2-[7-(2-methoxyphenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetic acid (CID 22029407) is 2-[7-(2-methoxyphenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetic acid.
What is the SMILES notation for 2-[7-(2-methoxyphenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetic acid?
The canonical SMILES for 2-[7-(2-methoxyphenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetic acid is COc1ccccc1-n1c(N2CCNCC2)nc2c1c(=O)n(CC(=O)O)c(=O)n2C.
What is the InChIKey of 2-[7-(2-methoxyphenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetic acid?
The InChIKey is SOFBMXATSWLMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O5/c1-22-16-15(17(28)24(19(22)29)11-14(26)27)25(12-5-3-4-6-13(12)30-2)18(21-16)23-9-7-20-8-10-23/h3-6,20H,7-11H2,1-2H3,(H,26,27).
What are the key properties of 2-[7-(2-methoxyphenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetic acid?
2-[7-(2-methoxyphenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetic acid has a molecular weight of 414.42 g/mol, XLogP of -0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2-methoxyphenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetic acid is sourced from PubChem (CID 22029407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).