2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylacetamide

C16H28N8O — CID 658241

IUPAC2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN(C#N)c1nc(NC(C)C)nc(NC(C)C)n1
InChIInChI=1S/C16H28N8O/c1-7-23(8-2)13(25)9-24(10-17)16-21-14(18-11(3)4)20-15(22-16)19-12(5)6/h11-12H,7-9H2,1-6H3,(H2,18,19,20,21,22)
InChIKeyCQHOOWZXUCINDI-UHFFFAOYSA-N
MW348.46 g/mol
LogP1.67
Rot. Bonds9

About 2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylacetamide

2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylacetamide (PubChem CID 658241) has the molecular formula C16H28N8O and a molecular weight of 348.46 g/mol. Its IUPAC name is 2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylacetamide
PubChem CID658241
Molecular FormulaC16H28N8O
Molecular Weight348.46 g/mol
Exact Mass348.24
IUPAC Name2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN(C#N)c1nc(NC(C)C)nc(NC(C)C)n1
InChIInChI=1S/C16H28N8O/c1-7-23(8-2)13(25)9-24(10-17)16-21-14(18-11(3)4)20-15(22-16)19-12(5)6/h11-12H,7-9H2,1-6H3,(H2,18,19,20,21,22)
InChIKeyCQHOOWZXUCINDI-UHFFFAOYSA-N
XLogP1.67
TPSA110.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 51.67
H-Bond Donors ≤ 52
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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Related Compounds

2-[[4,6-bis(isopropylamino)-1,3,5-triazin-2-yl](cyano)amino]-N,N-diethylpropanamide
CID 2909387
2-{cyano[4-(ethylamino)-6-(isopropylamino)-1,3,5-triazin-2-yl]amino}-N,N-diethylpropanamide
CID 4518737
2-(N-(4-(ethylamino)-6-(isopropylamino)-1,3,5-triazin-2-yl)cyanamido)-N,N-dimethylpropanamide
CID 658316
2-(N-(4,6-bis(dimethylamino)-1,3,5-triazin-2-yl)cyanamido)-N,N-dimethylpropanamide
CID 657493
2-[[4-(2-Acetamidoethylamino)-6-[bis(3-aminopropyl)amino]-1,3,5-triazin-2-yl]amino]acetamide
CID 168282824
N~2~-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-N~2~-cyano-N~1~-methylglycinamide
CID 972830
2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylpropanamide
CID 3094812
(2S)-2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-dimethylpropanamide
CID 909697
2-(N-(4,6-bis(isopropylamino)-1,3,5-triazin-2-yl)cyanamido)-N,N-dimethylpropanamide
CID 3094811
2-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]-N-methylpropanamide
CID 135042322
2-[[4-(dimethylamino)-6-[methyl(methylaminomethyl)amino]-1,3,5-triazin-2-yl]amino]-N-methylpropanamide
CID 176431628
2-[[4-[[acetyl(methyl)amino]methyl-methylamino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-N-methylpropanamide
CID 176431629

Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylacetamide?
The IUPAC name of 2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylacetamide (CID 658241) is 2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylacetamide.
What is the SMILES notation for 2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylacetamide?
The canonical SMILES for 2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylacetamide is CCN(CC)C(=O)CN(C#N)c1nc(NC(C)C)nc(NC(C)C)n1.
What is the InChIKey of 2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylacetamide?
The InChIKey is CQHOOWZXUCINDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N8O/c1-7-23(8-2)13(25)9-24(10-17)16-21-14(18-11(3)4)20-15(22-16)19-12(5)6/h11-12H,7-9H2,1-6H3,(H2,18,19,20,21,22).
What are the key properties of 2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylacetamide?
2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylacetamide has a molecular weight of 348.46 g/mol, XLogP of 1.67, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylacetamide is sourced from PubChem (CID 658241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).