methyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate

C17H26N6O4 — CID 4893846

IUPACmethyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(C)C)CC1
InChIInChI=1S/C17H26N6O4/c1-11(2)9-23-13-14(20(3)17(26)19-15(13)25)18-16(23)22-7-5-21(6-8-22)10-12(24)27-4/h11H,5-10H2,1-4H3,(H,19,25,26)
InChIKeyXYWAHTGGUYJCTP-UHFFFAOYSA-N
MW378.43 g/mol
LogP-0.63
Rot. Bonds5

About methyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate

methyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate (PubChem CID 4893846) has the molecular formula C17H26N6O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
PubChem CID4893846
Molecular FormulaC17H26N6O4
Molecular Weight378.43 g/mol
Exact Mass378.20
IUPAC Namemethyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(C)C)CC1
InChIInChI=1S/C17H26N6O4/c1-11(2)9-23-13-14(20(3)17(26)19-15(13)25)18-16(23)22-7-5-21(6-8-22)10-12(24)27-4/h11H,5-10H2,1-4H3,(H,19,25,26)
InChIKeyXYWAHTGGUYJCTP-UHFFFAOYSA-N
XLogP-0.63
TPSA105.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

methyl 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)piperazin-1-yl]acetate
CID 16616111
methyl 2-[4-[7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
CID 4974127
methyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate
CID 4975890
methyl 2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)acetate
CID 3505877
methyl 2-[4-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]piperazin-1-yl]acetate
CID 44898725
methyl 2-[4-[7-[(3-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
CID 4974800
3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylpropyl)purine-2,6-dione
CID 4870237
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylpropyl)purine-2,6-dione
CID 4972545
7-[(4-fluorophenyl)methyl]-3-methyl-8-[4-(2-methylpropyl)piperazin-1-yl]purine-2,6-dione
CID 4970062
3-methyl-7-[2-methyl-3-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)propyl]-8-piperidin-1-ylpurine-2,6-dione
CID 44967650
7-ethyl-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 16812237
ethyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate
CID 16618570

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate (CID 4893846) is methyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate is COC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(C)C)CC1.
What is the InChIKey of methyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate?
The InChIKey is XYWAHTGGUYJCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O4/c1-11(2)9-23-13-14(20(3)17(26)19-15(13)25)18-16(23)22-7-5-21(6-8-22)10-12(24)27-4/h11H,5-10H2,1-4H3,(H,19,25,26).
What are the key properties of methyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate?
methyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate has a molecular weight of 378.43 g/mol, XLogP of -0.63, 5 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-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 4893846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).