ethyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate

C12H19N7O2 — CID 3327151

IUPACethyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate
SMILESCCOC(=O)CN(C#N)c1nc(N(C)C)nc(N(C)C)n1
InChIInChI=1S/C12H19N7O2/c1-6-21-9(20)7-19(8-13)12-15-10(17(2)3)14-11(16-12)18(4)5/h6-7H2,1-5H3
InChIKeyHHKFBKSTTXPTIF-UHFFFAOYSA-N
MW293.33 g/mol
LogP-0.15
Rot. Bonds6

About ethyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate

ethyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate (PubChem CID 3327151) has the molecular formula C12H19N7O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is ethyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate
PubChem CID3327151
Molecular FormulaC12H19N7O2
Molecular Weight293.33 g/mol
Exact Mass293.16
IUPAC Nameethyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate
SMILESCCOC(=O)CN(C#N)c1nc(N(C)C)nc(N(C)C)n1
InChIInChI=1S/C12H19N7O2/c1-6-21-9(20)7-19(8-13)12-15-10(17(2)3)14-11(16-12)18(4)5/h6-7H2,1-5H3
InChIKeyHHKFBKSTTXPTIF-UHFFFAOYSA-N
XLogP-0.15
TPSA98.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate?
The IUPAC name of ethyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate (CID 3327151) is ethyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate.
What is the SMILES notation for ethyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate?
The canonical SMILES for ethyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate is CCOC(=O)CN(C#N)c1nc(N(C)C)nc(N(C)C)n1.
What is the InChIKey of ethyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate?
The InChIKey is HHKFBKSTTXPTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7O2/c1-6-21-9(20)7-19(8-13)12-15-10(17(2)3)14-11(16-12)18(4)5/h6-7H2,1-5H3.
What are the key properties of ethyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate?
ethyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate has a molecular weight of 293.33 g/mol, XLogP of -0.15, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate is sourced from PubChem (CID 3327151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).