ethyl 1-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl]piperidine-4-carboxylate

C23H39N5O5 — CID 27152444

IUPACethyl 1-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCCCCN(C(=O)CN1CCC(C(=O)OCC)CC1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C23H39N5O5/c1-4-7-9-13-27(19-20(24)28(12-8-5-2)23(32)25-21(19)30)18(29)16-26-14-10-17(11-15-26)22(31)33-6-3/h17H,4-16,24H2,1-3H3,(H,25,30,32)
InChIKeyMTMHWWHRNNZHTR-UHFFFAOYSA-N
MW465.60 g/mol
LogP1.72
Rot. Bonds12

About ethyl 1-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl]piperidine-4-carboxylate

ethyl 1-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 27152444) has the molecular formula C23H39N5O5 and a molecular weight of 465.60 g/mol. Its IUPAC name is ethyl 1-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl]piperidine-4-carboxylate
PubChem CID27152444
Molecular FormulaC23H39N5O5
Molecular Weight465.60 g/mol
Exact Mass465.30
IUPAC Nameethyl 1-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCCCCN(C(=O)CN1CCC(C(=O)OCC)CC1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C23H39N5O5/c1-4-7-9-13-27(19-20(24)28(12-8-5-2)23(32)25-21(19)30)18(29)16-26-14-10-17(11-15-26)22(31)33-6-3/h17H,4-16,24H2,1-3H3,(H,25,30,32)
InChIKeyMTMHWWHRNNZHTR-UHFFFAOYSA-N
XLogP1.72
TPSA130.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl]piperidine-4-carboxylate (CID 27152444) is ethyl 1-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl]piperidine-4-carboxylate is CCCCCN(C(=O)CN1CCC(C(=O)OCC)CC1)c1c(N)n(CCCC)c(=O)[nH]c1=O.
What is the InChIKey of ethyl 1-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is MTMHWWHRNNZHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O5/c1-4-7-9-13-27(19-20(24)28(12-8-5-2)23(32)25-21(19)30)18(29)16-26-14-10-17(11-15-26)22(31)33-6-3/h17H,4-16,24H2,1-3H3,(H,25,30,32).
What are the key properties of ethyl 1-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl]piperidine-4-carboxylate?
ethyl 1-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 465.60 g/mol, XLogP of 1.72, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 27152444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).