ethyl 4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazine-1-carboxylate

C17H22ClN7O2 — CID 3159870

IUPACethyl 4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nc(N)nc(Nc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C17H22ClN7O2/c1-2-27-17(26)25-9-7-24(8-10-25)11-14-21-15(19)23-16(22-14)20-13-5-3-12(18)4-6-13/h3-6H,2,7-11H2,1H3,(H3,19,20,21,22,23)
InChIKeyVSPINSCPPDNJIJ-UHFFFAOYSA-N
MW391.86 g/mol
LogP2.12
Rot. Bonds5

About ethyl 4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazine-1-carboxylate

ethyl 4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazine-1-carboxylate (PubChem CID 3159870) has the molecular formula C17H22ClN7O2 and a molecular weight of 391.86 g/mol. Its IUPAC name is ethyl 4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazine-1-carboxylate
PubChem CID3159870
Molecular FormulaC17H22ClN7O2
Molecular Weight391.86 g/mol
Exact Mass391.15
IUPAC Nameethyl 4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nc(N)nc(Nc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C17H22ClN7O2/c1-2-27-17(26)25-9-7-24(8-10-25)11-14-21-15(19)23-16(22-14)20-13-5-3-12(18)4-6-13/h3-6H,2,7-11H2,1H3,(H3,19,20,21,22,23)
InChIKeyVSPINSCPPDNJIJ-UHFFFAOYSA-N
XLogP2.12
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazine-1-carboxylate (CID 3159870) is ethyl 4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2nc(N)nc(Nc3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of ethyl 4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazine-1-carboxylate?
The InChIKey is VSPINSCPPDNJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN7O2/c1-2-27-17(26)25-9-7-24(8-10-25)11-14-21-15(19)23-16(22-14)20-13-5-3-12(18)4-6-13/h3-6H,2,7-11H2,1H3,(H3,19,20,21,22,23).
What are the key properties of ethyl 4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazine-1-carboxylate has a molecular weight of 391.86 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 3159870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).