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

C13H20ClN7O — CID 3130267

IUPAC2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)C(C)N(C#N)c1nc(Cl)nc(N(C)C)n1
InChIInChI=1S/C13H20ClN7O/c1-6-20(7-2)10(22)9(3)21(8-15)13-17-11(14)16-12(18-13)19(4)5/h9H,6-7H2,1-5H3
InChIKeyCQBGETICMZFUPO-UHFFFAOYSA-N
MW325.80 g/mol
LogP1.14
Rot. Bonds6

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

2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylpropanamide (PubChem CID 3130267) has the molecular formula C13H20ClN7O and a molecular weight of 325.80 g/mol. Its IUPAC name is 2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylpropanamide.

Molecular Properties

Compound Name2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylpropanamide
PubChem CID3130267
Molecular FormulaC13H20ClN7O
Molecular Weight325.80 g/mol
Exact Mass325.14
IUPAC Name2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)C(C)N(C#N)c1nc(Cl)nc(N(C)C)n1
InChIInChI=1S/C13H20ClN7O/c1-6-20(7-2)10(22)9(3)21(8-15)13-17-11(14)16-12(18-13)19(4)5/h9H,6-7H2,1-5H3
InChIKeyCQBGETICMZFUPO-UHFFFAOYSA-N
XLogP1.14
TPSA89.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 51.14
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-diethylpropanamide?
The IUPAC name of 2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylpropanamide (CID 3130267) is 2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylpropanamide.
What is the SMILES notation for 2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylpropanamide?
The canonical SMILES for 2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylpropanamide is CCN(CC)C(=O)C(C)N(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-diethylpropanamide?
The InChIKey is CQBGETICMZFUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN7O/c1-6-20(7-2)10(22)9(3)21(8-15)13-17-11(14)16-12(18-13)19(4)5/h9H,6-7H2,1-5H3.
What are the key properties of 2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylpropanamide?
2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylpropanamide has a molecular weight of 325.80 g/mol, XLogP of 1.14, 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-diethylpropanamide is sourced from PubChem (CID 3130267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).