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

C13H13Cl2N5O2 — CID 790416

IUPACethyl 2-[[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]acetate
SMILESCCOC(=O)CNc1nc(Cl)nc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H13Cl2N5O2/c1-2-22-10(21)7-16-12-18-11(15)19-13(20-12)17-9-5-3-8(14)4-6-9/h3-6H,2,7H2,1H3,(H2,16,17,18,19,20)
InChIKeyJGJDTUVUWZFEGG-UHFFFAOYSA-N
MW342.19 g/mol
LogP2.90
Rot. Bonds6

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

ethyl 2-[[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]acetate (PubChem CID 790416) has the molecular formula C13H13Cl2N5O2 and a molecular weight of 342.19 g/mol. Its IUPAC name is ethyl 2-[[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]acetate
PubChem CID790416
Molecular FormulaC13H13Cl2N5O2
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC Nameethyl 2-[[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]acetate
SMILESCCOC(=O)CNc1nc(Cl)nc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H13Cl2N5O2/c1-2-22-10(21)7-16-12-18-11(15)19-13(20-12)17-9-5-3-8(14)4-6-9/h3-6H,2,7H2,1H3,(H2,16,17,18,19,20)
InChIKeyJGJDTUVUWZFEGG-UHFFFAOYSA-N
XLogP2.90
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]acetate?
The IUPAC name of ethyl 2-[[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]acetate (CID 790416) is ethyl 2-[[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]acetate is CCOC(=O)CNc1nc(Cl)nc(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of ethyl 2-[[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]acetate?
The InChIKey is JGJDTUVUWZFEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N5O2/c1-2-22-10(21)7-16-12-18-11(15)19-13(20-12)17-9-5-3-8(14)4-6-9/h3-6H,2,7H2,1H3,(H2,16,17,18,19,20).
What are the key properties of ethyl 2-[[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]acetate?
ethyl 2-[[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]acetate has a molecular weight of 342.19 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]acetate is sourced from PubChem (CID 790416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).