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

C23H27N7O3 — CID 2983680

IUPACethyl 4-[[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nc(N)nc(Nc3ccc(Oc4ccccc4)cc3)n2)CC1
InChIInChI=1S/C23H27N7O3/c1-2-32-23(31)30-14-12-29(13-15-30)16-20-26-21(24)28-22(27-20)25-17-8-10-19(11-9-17)33-18-6-4-3-5-7-18/h3-11H,2,12-16H2,1H3,(H3,24,25,26,27,28)
InChIKeyKXIOCPFOQDRJBQ-UHFFFAOYSA-N
MW449.52 g/mol
LogP3.26
Rot. Bonds7

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

ethyl 4-[[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]methyl]piperazine-1-carboxylate (PubChem CID 2983680) has the molecular formula C23H27N7O3 and a molecular weight of 449.52 g/mol. Its IUPAC name is ethyl 4-[[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]methyl]piperazine-1-carboxylate
PubChem CID2983680
Molecular FormulaC23H27N7O3
Molecular Weight449.52 g/mol
Exact Mass449.22
IUPAC Nameethyl 4-[[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nc(N)nc(Nc3ccc(Oc4ccccc4)cc3)n2)CC1
InChIInChI=1S/C23H27N7O3/c1-2-32-23(31)30-14-12-29(13-15-30)16-20-26-21(24)28-22(27-20)25-17-8-10-19(11-9-17)33-18-6-4-3-5-7-18/h3-11H,2,12-16H2,1H3,(H3,24,25,26,27,28)
InChIKeyKXIOCPFOQDRJBQ-UHFFFAOYSA-N
XLogP3.26
TPSA118.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]methyl]piperazine-1-carboxylate (CID 2983680) is ethyl 4-[[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2nc(N)nc(Nc3ccc(Oc4ccccc4)cc3)n2)CC1.
What is the InChIKey of ethyl 4-[[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]methyl]piperazine-1-carboxylate?
The InChIKey is KXIOCPFOQDRJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3/c1-2-32-23(31)30-14-12-29(13-15-30)16-20-26-21(24)28-22(27-20)25-17-8-10-19(11-9-17)33-18-6-4-3-5-7-18/h3-11H,2,12-16H2,1H3,(H3,24,25,26,27,28).
What are the key properties of ethyl 4-[[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]methyl]piperazine-1-carboxylate has a molecular weight of 449.52 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 2983680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).