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

C12H18ClN7O — CID 3130269

IUPAC2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN(C#N)c1nc(Cl)nc(N(C)C)n1
InChIInChI=1S/C12H18ClN7O/c1-5-19(6-2)9(21)7-20(8-14)12-16-10(13)15-11(17-12)18(3)4/h5-7H2,1-4H3
InChIKeyYSWQHLZGMSJWCD-UHFFFAOYSA-N
MW311.78 g/mol
LogP0.75
Rot. Bonds6

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

2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylacetamide (PubChem CID 3130269) has the molecular formula C12H18ClN7O and a molecular weight of 311.78 g/mol. Its IUPAC name is 2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylacetamide
PubChem CID3130269
Molecular FormulaC12H18ClN7O
Molecular Weight311.78 g/mol
Exact Mass311.13
IUPAC Name2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN(C#N)c1nc(Cl)nc(N(C)C)n1
InChIInChI=1S/C12H18ClN7O/c1-5-19(6-2)9(21)7-20(8-14)12-16-10(13)15-11(17-12)18(3)4/h5-7H2,1-4H3
InChIKeyYSWQHLZGMSJWCD-UHFFFAOYSA-N
XLogP0.75
TPSA89.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.78
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylacetamide?
The IUPAC name of 2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylacetamide (CID 3130269) is 2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylacetamide.
What is the SMILES notation for 2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylacetamide?
The canonical SMILES for 2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylacetamide is CCN(CC)C(=O)CN(C#N)c1nc(Cl)nc(N(C)C)n1.
What is the InChIKey of 2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylacetamide?
The InChIKey is YSWQHLZGMSJWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN7O/c1-5-19(6-2)9(21)7-20(8-14)12-16-10(13)15-11(17-12)18(3)4/h5-7H2,1-4H3.
What are the key properties of 2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylacetamide?
2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylacetamide has a molecular weight of 311.78 g/mol, XLogP of 0.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylacetamide is sourced from PubChem (CID 3130269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).