ethyl 2-[4-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate

C18H28N6O4 — CID 73282238

IUPACethyl 2-[4-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
SMILESC=C(C)CN1C(N2CCN(CC(=O)OCC)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C18H28N6O4/c1-5-28-13(25)11-22-6-8-23(9-7-22)17-19-15-14(24(17)10-12(2)3)16(26)20-18(27)21(15)4/h14-15H,2,5-11H2,1,3-4H3,(H,20,26,27)
InChIKeyCCNJNOYTPFZUKK-UHFFFAOYSA-N
MW392.46 g/mol
LogP-0.71
Rot. Bonds5

About ethyl 2-[4-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate

ethyl 2-[4-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate (PubChem CID 73282238) has the molecular formula C18H28N6O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is ethyl 2-[4-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
PubChem CID73282238
Molecular FormulaC18H28N6O4
Molecular Weight392.46 g/mol
Exact Mass392.22
IUPAC Nameethyl 2-[4-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
SMILESC=C(C)CN1C(N2CCN(CC(=O)OCC)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C18H28N6O4/c1-5-28-13(25)11-22-6-8-23(9-7-22)17-19-15-14(24(17)10-12(2)3)16(26)20-18(27)21(15)4/h14-15H,2,5-11H2,1,3-4H3,(H,20,26,27)
InChIKeyCCNJNOYTPFZUKK-UHFFFAOYSA-N
XLogP-0.71
TPSA97.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate 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
Methyl 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73281500
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 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
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
Ethyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73327367
Ethyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
CID 73327369
Ethyl 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73327370

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate (CID 73282238) is ethyl 2-[4-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate is C=C(C)CN1C(N2CCN(CC(=O)OCC)CC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of ethyl 2-[4-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate?
The InChIKey is CCNJNOYTPFZUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O4/c1-5-28-13(25)11-22-6-8-23(9-7-22)17-19-15-14(24(17)10-12(2)3)16(26)20-18(27)21(15)4/h14-15H,2,5-11H2,1,3-4H3,(H,20,26,27).
What are the key properties of ethyl 2-[4-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate?
ethyl 2-[4-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate has a molecular weight of 392.46 g/mol, XLogP of -0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 73282238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).