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

C20H34N6O4 — CID 73328393

IUPACethyl 4-[(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)methyl]piperazine-1-carboxylate
SMILESCCCCCCN1C(CN2CCN(C(=O)OCC)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C20H34N6O4/c1-4-6-7-8-9-26-15(21-17-16(26)18(27)22-19(28)23(17)3)14-24-10-12-25(13-11-24)20(29)30-5-2/h16-17H,4-14H2,1-3H3,(H,22,27,28)
InChIKeyNRMVPGBUBRSNEI-UHFFFAOYSA-N
MW422.53 g/mol
LogP0.93
Rot. Bonds8

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

ethyl 4-[(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)methyl]piperazine-1-carboxylate (PubChem CID 73328393) has the molecular formula C20H34N6O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is ethyl 4-[(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)methyl]piperazine-1-carboxylate
PubChem CID73328393
Molecular FormulaC20H34N6O4
Molecular Weight422.53 g/mol
Exact Mass422.26
IUPAC Nameethyl 4-[(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)methyl]piperazine-1-carboxylate
SMILESCCCCCCN1C(CN2CCN(C(=O)OCC)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C20H34N6O4/c1-4-6-7-8-9-26-15(21-17-16(26)18(27)22-19(28)23(17)3)14-24-10-12-25(13-11-24)20(29)30-5-2/h16-17H,4-14H2,1-3H3,(H,22,27,28)
InChIKeyNRMVPGBUBRSNEI-UHFFFAOYSA-N
XLogP0.93
TPSA97.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)pentyl]carbamate
CID 134849543
7-Dodecyl-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 45053494
Ethyl 4-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73281550
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-(2-morpholin-4-ylethyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73282226
Ethyl 4-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73282233
2-[4-(7-Hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetamide
CID 73282258
Ethyl 4-[[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73282381
Methyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73284492
Ethyl 2-[4-(7-butyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73327363
Methyl 2-[4-(3-methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73327365

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)methyl]piperazine-1-carboxylate (CID 73328393) is ethyl 4-[(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)methyl]piperazine-1-carboxylate is CCCCCCN1C(CN2CCN(C(=O)OCC)CC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of ethyl 4-[(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)methyl]piperazine-1-carboxylate?
The InChIKey is NRMVPGBUBRSNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O4/c1-4-6-7-8-9-26-15(21-17-16(26)18(27)22-19(28)23(17)3)14-24-10-12-25(13-11-24)20(29)30-5-2/h16-17H,4-14H2,1-3H3,(H,22,27,28).
What are the key properties of ethyl 4-[(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)methyl]piperazine-1-carboxylate?
ethyl 4-[(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)methyl]piperazine-1-carboxylate has a molecular weight of 422.53 g/mol, XLogP of 0.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 73328393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).