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

C11H17N7O2 — CID 742275

IUPACmethyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate
SMILESCOC(=O)CN(C#N)c1nc(N(C)C)nc(N(C)C)n1
InChIInChI=1S/C11H17N7O2/c1-16(2)9-13-10(17(3)4)15-11(14-9)18(7-12)6-8(19)20-5/h6H2,1-5H3
InChIKeyBJWZBKNPJQQSMF-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.54
Rot. Bonds5

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

methyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate (PubChem CID 742275) has the molecular formula C11H17N7O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is methyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate
PubChem CID742275
Molecular FormulaC11H17N7O2
Molecular Weight279.30 g/mol
Exact Mass279.14
IUPAC Namemethyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate
SMILESCOC(=O)CN(C#N)c1nc(N(C)C)nc(N(C)C)n1
InChIInChI=1S/C11H17N7O2/c1-16(2)9-13-10(17(3)4)15-11(14-9)18(7-12)6-8(19)20-5/h6H2,1-5H3
InChIKeyBJWZBKNPJQQSMF-UHFFFAOYSA-N
XLogP-0.54
TPSA98.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.54
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]acetate?
The IUPAC name of methyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate (CID 742275) is methyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate.
What is the SMILES notation for methyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate?
The canonical SMILES for methyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate is COC(=O)CN(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]acetate?
The InChIKey is BJWZBKNPJQQSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N7O2/c1-16(2)9-13-10(17(3)4)15-11(14-9)18(7-12)6-8(19)20-5/h6H2,1-5H3.
What are the key properties of methyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate?
methyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate has a molecular weight of 279.30 g/mol, XLogP of -0.54, 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]acetate is sourced from PubChem (CID 742275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).