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

C11H18N8O — CID 972830

IUPAC2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N-methylacetamide
SMILESCNC(=O)CN(C#N)c1nc(N(C)C)nc(N(C)C)n1
InChIInChI=1S/C11H18N8O/c1-13-8(20)6-19(7-12)11-15-9(17(2)3)14-10(16-11)18(4)5/h6H2,1-5H3,(H,13,20)
InChIKeyHOJHITAAFZVURS-UHFFFAOYSA-N
MW278.32 g/mol
LogP-0.96
Rot. Bonds5

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

2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N-methylacetamide (PubChem CID 972830) has the molecular formula C11H18N8O and a molecular weight of 278.32 g/mol. Its IUPAC name is 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N-methylacetamide
PubChem CID972830
Molecular FormulaC11H18N8O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC Name2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N-methylacetamide
SMILESCNC(=O)CN(C#N)c1nc(N(C)C)nc(N(C)C)n1
InChIInChI=1S/C11H18N8O/c1-13-8(20)6-19(7-12)11-15-9(17(2)3)14-10(16-11)18(4)5/h6H2,1-5H3,(H,13,20)
InChIKeyHOJHITAAFZVURS-UHFFFAOYSA-N
XLogP-0.96
TPSA101.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N-methylacetamide?
The IUPAC name of 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N-methylacetamide (CID 972830) is 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N-methylacetamide.
What is the SMILES notation for 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N-methylacetamide?
The canonical SMILES for 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N-methylacetamide is CNC(=O)CN(C#N)c1nc(N(C)C)nc(N(C)C)n1.
What is the InChIKey of 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N-methylacetamide?
The InChIKey is HOJHITAAFZVURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N8O/c1-13-8(20)6-19(7-12)11-15-9(17(2)3)14-10(16-11)18(4)5/h6H2,1-5H3,(H,13,20).
What are the key properties of 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N-methylacetamide?
2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N-methylacetamide has a molecular weight of 278.32 g/mol, XLogP of -0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N-methylacetamide is sourced from PubChem (CID 972830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).