methyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate

C21H26N6O4 — CID 4975890

IUPACmethyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)CC1
InChIInChI=1S/C21H26N6O4/c1-24-18-17(19(29)23-21(24)30)27(9-8-15-6-4-3-5-7-15)20(22-18)26-12-10-25(11-13-26)14-16(28)31-2/h3-7H,8-14H2,1-2H3,(H,23,29,30)
InChIKeyFZKZVKJOHKSVAK-UHFFFAOYSA-N
MW426.48 g/mol
LogP-0.04
Rot. Bonds6

About methyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate

methyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate (PubChem CID 4975890) has the molecular formula C21H26N6O4 and a molecular weight of 426.48 g/mol. Its IUPAC name is methyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate
PubChem CID4975890
Molecular FormulaC21H26N6O4
Molecular Weight426.48 g/mol
Exact Mass426.20
IUPAC Namemethyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)CC1
InChIInChI=1S/C21H26N6O4/c1-24-18-17(19(29)23-21(24)30)27(9-8-15-6-4-3-5-7-15)20(22-18)26-12-10-25(11-13-26)14-16(28)31-2/h3-7H,8-14H2,1-2H3,(H,23,29,30)
InChIKeyFZKZVKJOHKSVAK-UHFFFAOYSA-N
XLogP-0.04
TPSA105.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[4-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]piperazin-1-yl]acetate
CID 44898725
ethyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate
CID 16618570
3-methyl-7-(2-phenylethyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 16810675
methyl 2-[4-[7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
CID 4974127
methyl 2-[4-[7-[(3-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
CID 4974800
methyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
CID 4893846
3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 4970126
methyl 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)piperazin-1-yl]acetate
CID 16616111
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-(2-phenylethyl)purine-2,6-dione
CID 16803141
8-(4-benzylpiperazin-1-yl)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
CID 3161983
7-[(4-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 44898695
methyl 2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)acetate
CID 3505877

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate (CID 4975890) is methyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate is COC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)CC1.
What is the InChIKey of methyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate?
The InChIKey is FZKZVKJOHKSVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4/c1-24-18-17(19(29)23-21(24)30)27(9-8-15-6-4-3-5-7-15)20(22-18)26-12-10-25(11-13-26)14-16(28)31-2/h3-7H,8-14H2,1-2H3,(H,23,29,30).
What are the key properties of methyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate?
methyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate has a molecular weight of 426.48 g/mol, XLogP of -0.04, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 4975890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).