tert-butyl formate;2-chloro-4-piperazin-1-yl-1,3,5-triazine

C12H20ClN5O2 — CID 159878088

IUPACtert-butyl formate;2-chloro-4-piperazin-1-yl-1,3,5-triazine
SMILESCC(C)(C)OC=O.Clc1ncnc(N2CCNCC2)n1
InChIInChI=1S/C7H10ClN5.C5H10O2/c8-6-10-5-11-7(12-6)13-3-1-9-2-4-13;1-5(2,3)7-4-6/h5,9H,1-4H2;4H,1-3H3
InChIKeyNTEBHWIXEUOLCO-UHFFFAOYSA-N
MW301.78 g/mol
LogP0.89
Rot. Bonds2

About tert-butyl formate;2-chloro-4-piperazin-1-yl-1,3,5-triazine

tert-butyl formate;2-chloro-4-piperazin-1-yl-1,3,5-triazine (PubChem CID 159878088) has the molecular formula C12H20ClN5O2 and a molecular weight of 301.78 g/mol. Its IUPAC name is tert-butyl formate;2-chloro-4-piperazin-1-yl-1,3,5-triazine.

Molecular Properties

Compound Nametert-butyl formate;2-chloro-4-piperazin-1-yl-1,3,5-triazine
PubChem CID159878088
Molecular FormulaC12H20ClN5O2
Molecular Weight301.78 g/mol
Exact Mass301.13
IUPAC Nametert-butyl formate;2-chloro-4-piperazin-1-yl-1,3,5-triazine
SMILESCC(C)(C)OC=O.Clc1ncnc(N2CCNCC2)n1
InChIInChI=1S/C7H10ClN5.C5H10O2/c8-6-10-5-11-7(12-6)13-3-1-9-2-4-13;1-5(2,3)7-4-6/h5,9H,1-4H2;4H,1-3H3
InChIKeyNTEBHWIXEUOLCO-UHFFFAOYSA-N
XLogP0.89
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-piperazin-1-yl-1,3,5-triazine
CID 54357139
tert-butyl formate;1-(8-chloronaphthalen-1-yl)piperazine
CID 161390861
tert-butyl formate;1-(2-methyl-3-pyridinyl)piperazine
CID 174649471
tert-butyl formate;4-piperazin-1-ylbenzaldehyde
CID 175192422
tert-butyl formate;5-piperazin-1-ylpyridine-2-carbonitrile
CID 158770552
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CID 159581918
tert-butyl formate;4-piperazin-1-ylpyridin-3-amine
CID 174601786
tert-butyl formate;6-piperazin-1-yl-1H-indole
CID 175263131
tert-butyl formate;ethyl 2-chloro-3-methyl-6-piperazin-1-ylpyridine-4-carboxylate
CID 174618782
tert-butyl formate;1-(3-iodophenyl)piperazine
CID 159699991
tert-butyl formate;2-piperazin-1-yl-5-thiophen-2-yl-1,3-thiazole
CID 161061664
tert-butyl formate;1-(2-fluoronaphthalen-1-yl)piperazine
CID 158716075

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;2-chloro-4-piperazin-1-yl-1,3,5-triazine?
The IUPAC name of tert-butyl formate;2-chloro-4-piperazin-1-yl-1,3,5-triazine (CID 159878088) is tert-butyl formate;2-chloro-4-piperazin-1-yl-1,3,5-triazine.
What is the SMILES notation for tert-butyl formate;2-chloro-4-piperazin-1-yl-1,3,5-triazine?
The canonical SMILES for tert-butyl formate;2-chloro-4-piperazin-1-yl-1,3,5-triazine is CC(C)(C)OC=O.Clc1ncnc(N2CCNCC2)n1.
What is the InChIKey of tert-butyl formate;2-chloro-4-piperazin-1-yl-1,3,5-triazine?
The InChIKey is NTEBHWIXEUOLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN5.C5H10O2/c8-6-10-5-11-7(12-6)13-3-1-9-2-4-13;1-5(2,3)7-4-6/h5,9H,1-4H2;4H,1-3H3.
What are the key properties of tert-butyl formate;2-chloro-4-piperazin-1-yl-1,3,5-triazine?
tert-butyl formate;2-chloro-4-piperazin-1-yl-1,3,5-triazine has a molecular weight of 301.78 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;2-chloro-4-piperazin-1-yl-1,3,5-triazine is sourced from PubChem (CID 159878088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).