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

C12H19N7O2 — CID 3100746

IUPACmethyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]propanoate
SMILESCOC(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1
InChIInChI=1S/C12H19N7O2/c1-8(9(20)21-6)19(7-13)12-15-10(17(2)3)14-11(16-12)18(4)5/h8H,1-6H3
InChIKeyVGSCFWYKEUVVHX-UHFFFAOYSA-N
MW293.33 g/mol
LogP-0.15
Rot. Bonds5

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

methyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]propanoate (PubChem CID 3100746) has the molecular formula C12H19N7O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is methyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]propanoate
PubChem CID3100746
Molecular FormulaC12H19N7O2
Molecular Weight293.33 g/mol
Exact Mass293.16
IUPAC Namemethyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]propanoate
SMILESCOC(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1
InChIInChI=1S/C12H19N7O2/c1-8(9(20)21-6)19(7-13)12-15-10(17(2)3)14-11(16-12)18(4)5/h8H,1-6H3
InChIKeyVGSCFWYKEUVVHX-UHFFFAOYSA-N
XLogP-0.15
TPSA98.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
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 methyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]propanoate?
The IUPAC name of methyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]propanoate (CID 3100746) is methyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]propanoate.
What is the SMILES notation for methyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]propanoate?
The canonical SMILES for methyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]propanoate is COC(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1.
What is the InChIKey of methyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]propanoate?
The InChIKey is VGSCFWYKEUVVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7O2/c1-8(9(20)21-6)19(7-13)12-15-10(17(2)3)14-11(16-12)18(4)5/h8H,1-6H3.
What are the key properties of methyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]propanoate?
methyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]propanoate has a molecular weight of 293.33 g/mol, XLogP of -0.15, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]propanoate is sourced from PubChem (CID 3100746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).