ethyl 4-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-butylamino]-2-oxoethyl]piperazine-1-carboxylate

C21H36N6O5 — CID 4854888

IUPACethyl 4-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-butylamino]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCCCN(C(=O)CN1CCN(C(=O)OCC)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H36N6O5/c1-5-7-8-26(17-18(22)27(13-15(3)4)20(30)23-19(17)29)16(28)14-24-9-11-25(12-10-24)21(31)32-6-2/h15H,5-14,22H2,1-4H3,(H,23,29,30)
InChIKeyHWYXMHSMNXRFKO-UHFFFAOYSA-N
MW452.56 g/mol
LogP0.68
Rot. Bonds9

About ethyl 4-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-butylamino]-2-oxoethyl]piperazine-1-carboxylate

ethyl 4-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-butylamino]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 4854888) has the molecular formula C21H36N6O5 and a molecular weight of 452.56 g/mol. Its IUPAC name is ethyl 4-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-butylamino]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-butylamino]-2-oxoethyl]piperazine-1-carboxylate
PubChem CID4854888
Molecular FormulaC21H36N6O5
Molecular Weight452.56 g/mol
Exact Mass452.27
IUPAC Nameethyl 4-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-butylamino]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCCCN(C(=O)CN1CCN(C(=O)OCC)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H36N6O5/c1-5-7-8-26(17-18(22)27(13-15(3)4)20(30)23-19(17)29)16(28)14-24-9-11-25(12-10-24)21(31)32-6-2/h15H,5-14,22H2,1-4H3,(H,23,29,30)
InChIKeyHWYXMHSMNXRFKO-UHFFFAOYSA-N
XLogP0.68
TPSA133.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-butylamino]-2-oxoethyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-butylamino]-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-butylamino]-2-oxoethyl]piperazine-1-carboxylate (CID 4854888) is ethyl 4-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-butylamino]-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-butylamino]-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-butylamino]-2-oxoethyl]piperazine-1-carboxylate is CCCCN(C(=O)CN1CCN(C(=O)OCC)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of ethyl 4-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-butylamino]-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is HWYXMHSMNXRFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O5/c1-5-7-8-26(17-18(22)27(13-15(3)4)20(30)23-19(17)29)16(28)14-24-9-11-25(12-10-24)21(31)32-6-2/h15H,5-14,22H2,1-4H3,(H,23,29,30).
What are the key properties of ethyl 4-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-butylamino]-2-oxoethyl]piperazine-1-carboxylate?
ethyl 4-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-butylamino]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 452.56 g/mol, XLogP of 0.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-butylamino]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 4854888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).