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

C18H30N6O4 — CID 73327369

IUPACethyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(C2=NC3C(C(=O)NC(=O)N3C)N2CC(C)C)CC1
InChIInChI=1S/C18H30N6O4/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/h12,14-15H,5-11H2,1-4H3,(H,20,26,27)
InChIKeyQXANBUUJHNTUEA-UHFFFAOYSA-N
MW394.48 g/mol
LogP-0.63
Rot. Bonds5

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

ethyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate (PubChem CID 73327369) has the molecular formula C18H30N6O4 and a molecular weight of 394.48 g/mol. Its IUPAC name is ethyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
PubChem CID73327369
Molecular FormulaC18H30N6O4
Molecular Weight394.48 g/mol
Exact Mass394.23
IUPAC Nameethyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(C2=NC3C(C(=O)NC(=O)N3C)N2CC(C)C)CC1
InChIInChI=1S/C18H30N6O4/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/h12,14-15H,5-11H2,1-4H3,(H,20,26,27)
InChIKeyQXANBUUJHNTUEA-UHFFFAOYSA-N
XLogP-0.63
TPSA97.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate (CID 73327369) is ethyl 2-[4-[3-methyl-7-(2-methylpropyl)-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-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(C2=NC3C(C(=O)NC(=O)N3C)N2CC(C)C)CC1.
What is the InChIKey of ethyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate?
The InChIKey is QXANBUUJHNTUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O4/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/h12,14-15H,5-11H2,1-4H3,(H,20,26,27).
What are the key properties of ethyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate?
ethyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate has a molecular weight of 394.48 g/mol, XLogP of -0.63, 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-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 73327369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).