tert-butyl 3-[[N-ethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate

C21H36N8O2 — CID 109465438

IUPACtert-butyl 3-[[N-ethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate
SMILESCCN/C(=N\CCN1CCN(c2ncccn2)CC1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H36N8O2/c1-5-22-18(26-17-15-29(16-17)20(30)31-21(2,3)4)23-9-10-27-11-13-28(14-12-27)19-24-7-6-8-25-19/h6-8,17H,5,9-16H2,1-4H3,(H2,22,23,26)
InChIKeyLWXSZLAIBWPWNF-UHFFFAOYSA-N
MW432.57 g/mol
LogP0.77
Rot. Bonds6

About tert-butyl 3-[[N-ethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[N-ethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate (PubChem CID 109465438) has the molecular formula C21H36N8O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is tert-butyl 3-[[N-ethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N-ethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate
PubChem CID109465438
Molecular FormulaC21H36N8O2
Molecular Weight432.57 g/mol
Exact Mass432.30
IUPAC Nametert-butyl 3-[[N-ethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate
SMILESCCN/C(=N\CCN1CCN(c2ncccn2)CC1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H36N8O2/c1-5-22-18(26-17-15-29(16-17)20(30)31-21(2,3)4)23-9-10-27-11-13-28(14-12-27)19-24-7-6-8-25-19/h6-8,17H,5,9-16H2,1-4H3,(H2,22,23,26)
InChIKeyLWXSZLAIBWPWNF-UHFFFAOYSA-N
XLogP0.77
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[N'-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466089
ethyl 4-[[N-ethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329691
tert-butyl 3-[[N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465814
tert-butyl 3-[[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466386
tert-butyl 3-[(N,N'-diethylcarbamimidoyl)amino]azetidine-1-carboxylate
CID 111911190
tert-butyl 3-[[N-ethyl-N'-(2-pyridin-3-yloxyethyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467467
tert-butyl 3-[[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465639
tert-butyl 4-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate
CID 110989301
tert-butyl 3-[[N'-[4-(4-carbamoylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465817
tert-butyl 3-[[N-ethyl-N'-(2-ethylsulfonylethyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109467334
tert-butyl 4-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111317981
1-ethyl-3-prop-2-ynyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 136921962

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-ethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N-ethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate (CID 109465438) is tert-butyl 3-[[N-ethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N-ethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N-ethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate is CCN/C(=N\CCN1CCN(c2ncccn2)CC1)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N-ethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The InChIKey is LWXSZLAIBWPWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N8O2/c1-5-22-18(26-17-15-29(16-17)20(30)31-21(2,3)4)23-9-10-27-11-13-28(14-12-27)19-24-7-6-8-25-19/h6-8,17H,5,9-16H2,1-4H3,(H2,22,23,26).
What are the key properties of tert-butyl 3-[[N-ethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[N-ethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate has a molecular weight of 432.57 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-ethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 109465438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).