tert-butyl 4-[4,6-di(piperazin-1-yl)-1,3,5-triazin-2-yl]piperazine-1-carboxylate

C20H35N9O2 — CID 175057666

IUPACtert-butyl 4-[4,6-di(piperazin-1-yl)-1,3,5-triazin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(N3CCNCC3)nc(N3CCNCC3)n2)CC1
InChIInChI=1S/C20H35N9O2/c1-20(2,3)31-19(30)29-14-12-28(13-15-29)18-24-16(26-8-4-21-5-9-26)23-17(25-18)27-10-6-22-7-11-27/h21-22H,4-15H2,1-3H3
InChIKeyGFUSBPKJAWEEBB-UHFFFAOYSA-N
MW433.56 g/mol
LogP-0.25
Rot. Bonds3

About tert-butyl 4-[4,6-di(piperazin-1-yl)-1,3,5-triazin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[4,6-di(piperazin-1-yl)-1,3,5-triazin-2-yl]piperazine-1-carboxylate (PubChem CID 175057666) has the molecular formula C20H35N9O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is tert-butyl 4-[4,6-di(piperazin-1-yl)-1,3,5-triazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4,6-di(piperazin-1-yl)-1,3,5-triazin-2-yl]piperazine-1-carboxylate
PubChem CID175057666
Molecular FormulaC20H35N9O2
Molecular Weight433.56 g/mol
Exact Mass433.29
IUPAC Nametert-butyl 4-[4,6-di(piperazin-1-yl)-1,3,5-triazin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(N3CCNCC3)nc(N3CCNCC3)n2)CC1
InChIInChI=1S/C20H35N9O2/c1-20(2,3)31-19(30)29-14-12-28(13-15-29)18-24-16(26-8-4-21-5-9-26)23-17(25-18)27-10-6-22-7-11-27/h21-22H,4-15H2,1-3H3
InChIKeyGFUSBPKJAWEEBB-UHFFFAOYSA-N
XLogP-0.25
TPSA101.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4,6-di(piperazin-1-yl)-1,3,5-triazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4,6-di(piperazin-1-yl)-1,3,5-triazin-2-yl]piperazine-1-carboxylate (CID 175057666) is tert-butyl 4-[4,6-di(piperazin-1-yl)-1,3,5-triazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4,6-di(piperazin-1-yl)-1,3,5-triazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4,6-di(piperazin-1-yl)-1,3,5-triazin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(N3CCNCC3)nc(N3CCNCC3)n2)CC1.
What is the InChIKey of tert-butyl 4-[4,6-di(piperazin-1-yl)-1,3,5-triazin-2-yl]piperazine-1-carboxylate?
The InChIKey is GFUSBPKJAWEEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N9O2/c1-20(2,3)31-19(30)29-14-12-28(13-15-29)18-24-16(26-8-4-21-5-9-26)23-17(25-18)27-10-6-22-7-11-27/h21-22H,4-15H2,1-3H3.
What are the key properties of tert-butyl 4-[4,6-di(piperazin-1-yl)-1,3,5-triazin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[4,6-di(piperazin-1-yl)-1,3,5-triazin-2-yl]piperazine-1-carboxylate has a molecular weight of 433.56 g/mol, XLogP of -0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4,6-di(piperazin-1-yl)-1,3,5-triazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 175057666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).