tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-6-oxopyrimidin-4-yl]piperazine-1-carboxylate

C18H25N5O5 — CID 134580134

IUPACtert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-6-oxopyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(=O)n(C3CCC(=O)NC3=O)cn2)CC1
InChIInChI=1S/C18H25N5O5/c1-18(2,3)28-17(27)22-8-6-21(7-9-22)13-10-15(25)23(11-19-13)12-4-5-14(24)20-16(12)26/h10-12H,4-9H2,1-3H3,(H,20,24,26)
InChIKeyUPYUNZQGIRLKRJ-UHFFFAOYSA-N
MW391.43 g/mol
LogP0.28
Rot. Bonds2

About tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-6-oxopyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-6-oxopyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 134580134) has the molecular formula C18H25N5O5 and a molecular weight of 391.43 g/mol. Its IUPAC name is tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-6-oxopyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-6-oxopyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID134580134
Molecular FormulaC18H25N5O5
Molecular Weight391.43 g/mol
Exact Mass391.19
IUPAC Nametert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-6-oxopyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(=O)n(C3CCC(=O)NC3=O)cn2)CC1
InChIInChI=1S/C18H25N5O5/c1-18(2,3)28-17(27)22-8-6-21(7-9-22)13-10-15(25)23(11-19-13)12-4-5-14(24)20-16(12)26/h10-12H,4-9H2,1-3H3,(H,20,24,26)
InChIKeyUPYUNZQGIRLKRJ-UHFFFAOYSA-N
XLogP0.28
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-6-oxopyrimidin-4-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-6-oxopyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-6-oxopyrimidin-4-yl]piperazine-1-carboxylate (CID 134580134) is tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-6-oxopyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-6-oxopyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-6-oxopyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(=O)n(C3CCC(=O)NC3=O)cn2)CC1.
What is the InChIKey of tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-6-oxopyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is UPYUNZQGIRLKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O5/c1-18(2,3)28-17(27)22-8-6-21(7-9-22)13-10-15(25)23(11-19-13)12-4-5-14(24)20-16(12)26/h10-12H,4-9H2,1-3H3,(H,20,24,26).
What are the key properties of tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-6-oxopyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-6-oxopyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 391.43 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-6-oxopyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 134580134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).