ethyl 2-[4-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]acetate

C12H19ClN6O2 — CID 91388348

IUPACethyl 2-[4-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2nc(Cl)nc(NC)n2)CC1
InChIInChI=1S/C12H19ClN6O2/c1-3-21-9(20)8-18-4-6-19(7-5-18)12-16-10(13)15-11(14-2)17-12/h3-8H2,1-2H3,(H,14,15,16,17)
InChIKeyBJYAHTJPEZCXNF-UHFFFAOYSA-N
MW314.78 g/mol
LogP0.25
Rot. Bonds5

About ethyl 2-[4-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]acetate

ethyl 2-[4-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]acetate (PubChem CID 91388348) has the molecular formula C12H19ClN6O2 and a molecular weight of 314.78 g/mol. Its IUPAC name is ethyl 2-[4-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]acetate
PubChem CID91388348
Molecular FormulaC12H19ClN6O2
Molecular Weight314.78 g/mol
Exact Mass314.13
IUPAC Nameethyl 2-[4-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2nc(Cl)nc(NC)n2)CC1
InChIInChI=1S/C12H19ClN6O2/c1-3-21-9(20)8-18-4-6-19(7-5-18)12-16-10(13)15-11(14-2)17-12/h3-8H2,1-2H3,(H,14,15,16,17)
InChIKeyBJYAHTJPEZCXNF-UHFFFAOYSA-N
XLogP0.25
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.78
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]acetate (CID 91388348) is ethyl 2-[4-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(c2nc(Cl)nc(NC)n2)CC1.
What is the InChIKey of ethyl 2-[4-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]acetate?
The InChIKey is BJYAHTJPEZCXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN6O2/c1-3-21-9(20)8-18-4-6-19(7-5-18)12-16-10(13)15-11(14-2)17-12/h3-8H2,1-2H3,(H,14,15,16,17).
What are the key properties of ethyl 2-[4-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]acetate?
ethyl 2-[4-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]acetate has a molecular weight of 314.78 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 91388348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).