ethyl 4-[[3-methyl-7-(2-morpholin-4-ylethyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate

C20H33N7O5 — CID 73282226

IUPACethyl 4-[[3-methyl-7-(2-morpholin-4-ylethyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC2=NC3C(C(=O)NC(=O)N3C)N2CCN2CCOCC2)CC1
InChIInChI=1S/C20H33N7O5/c1-3-32-20(30)26-7-4-25(5-8-26)14-15-21-17-16(18(28)22-19(29)23(17)2)27(15)9-6-24-10-12-31-13-11-24/h16-17H,3-14H2,1-2H3,(H,22,28,29)
InChIKeySEIBEXOFGZEVLS-UHFFFAOYSA-N
MW451.53 g/mol
LogP-1.32
Rot. Bonds6

About ethyl 4-[[3-methyl-7-(2-morpholin-4-ylethyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate

ethyl 4-[[3-methyl-7-(2-morpholin-4-ylethyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate (PubChem CID 73282226) has the molecular formula C20H33N7O5 and a molecular weight of 451.53 g/mol. Its IUPAC name is ethyl 4-[[3-methyl-7-(2-morpholin-4-ylethyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-methyl-7-(2-morpholin-4-ylethyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
PubChem CID73282226
Molecular FormulaC20H33N7O5
Molecular Weight451.53 g/mol
Exact Mass451.25
IUPAC Nameethyl 4-[[3-methyl-7-(2-morpholin-4-ylethyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC2=NC3C(C(=O)NC(=O)N3C)N2CCN2CCOCC2)CC1
InChIInChI=1S/C20H33N7O5/c1-3-32-20(30)26-7-4-25(5-8-26)14-15-21-17-16(18(28)22-19(29)23(17)2)27(15)9-6-24-10-12-31-13-11-24/h16-17H,3-14H2,1-2H3,(H,22,28,29)
InChIKeySEIBEXOFGZEVLS-UHFFFAOYSA-N
XLogP-1.32
TPSA110.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 5-1.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[3-methyl-7-(2-morpholin-4-ylethyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-yl-4,5-dihydropurin-7-yl)acetate
CID 45053495
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 53237797
Ethyl 4-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73281550
Ethyl 2-[4-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
CID 73281555
Ethyl 4-[[3-methyl-2,6-dioxo-7-(3-oxobutan-2-yl)-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73281664
Ethyl 4-[[3-methyl-2,6-dioxo-7-(2-oxopropyl)-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73282217
Ethyl 4-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73282233
2-[3-Methyl-8-(morpholin-4-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide
CID 73282370
Ethyl 4-[[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73282381
3-Methyl-7-[3-(3-methyl-8-morpholin-4-yl-2,6-dioxo-4,5-dihydropurin-7-yl)propyl]-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione
CID 73284412
Ethyl 2-[4-(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73284487
Methyl 2-[4-(7-butyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73327362

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-methyl-7-(2-morpholin-4-ylethyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[3-methyl-7-(2-morpholin-4-ylethyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate (CID 73282226) is ethyl 4-[[3-methyl-7-(2-morpholin-4-ylethyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3-methyl-7-(2-morpholin-4-ylethyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[3-methyl-7-(2-morpholin-4-ylethyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC2=NC3C(C(=O)NC(=O)N3C)N2CCN2CCOCC2)CC1.
What is the InChIKey of ethyl 4-[[3-methyl-7-(2-morpholin-4-ylethyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate?
The InChIKey is SEIBEXOFGZEVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N7O5/c1-3-32-20(30)26-7-4-25(5-8-26)14-15-21-17-16(18(28)22-19(29)23(17)2)27(15)9-6-24-10-12-31-13-11-24/h16-17H,3-14H2,1-2H3,(H,22,28,29).
What are the key properties of ethyl 4-[[3-methyl-7-(2-morpholin-4-ylethyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[3-methyl-7-(2-morpholin-4-ylethyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate has a molecular weight of 451.53 g/mol, XLogP of -1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-methyl-7-(2-morpholin-4-ylethyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 73282226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).