2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl acetate

C11H16N6O2S — CID 14792742

IUPAC2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl acetate
SMILESCSc1nc(N(C)C)nc(N(C#N)CCOC(C)=O)n1
InChIInChI=1S/C11H16N6O2S/c1-8(18)19-6-5-17(7-12)10-13-9(16(2)3)14-11(15-10)20-4/h5-6H2,1-4H3
InChIKeyCHGXBUOFSJGAEN-UHFFFAOYSA-N
MW296.36 g/mol
LogP0.51
Rot. Bonds6

About 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl acetate

2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl acetate (PubChem CID 14792742) has the molecular formula C11H16N6O2S and a molecular weight of 296.36 g/mol. Its IUPAC name is 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl acetate.

Molecular Properties

Compound Name2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl acetate
PubChem CID14792742
Molecular FormulaC11H16N6O2S
Molecular Weight296.36 g/mol
Exact Mass296.11
IUPAC Name2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl acetate
SMILESCSc1nc(N(C)C)nc(N(C#N)CCOC(C)=O)n1
InChIInChI=1S/C11H16N6O2S/c1-8(18)19-6-5-17(7-12)10-13-9(16(2)3)14-11(15-10)20-4/h5-6H2,1-4H3
InChIKeyCHGXBUOFSJGAEN-UHFFFAOYSA-N
XLogP0.51
TPSA95.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 50.51
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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Related Compounds

[(4,6-Bis(dimethylamino)-[1,3,5]triazin-2-yl)(cyano)amino]acetic acid, ethyl ester
CID 3327151
Diethyl 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]propanedioate
CID 658152
Ethyl {[4-(cyanoamino)-6-(diethylamino)-1,3,5-triazin-2-yl]sulfanyl}acetate
CID 657945
Ethyl ({4-[cyano(methyl)amino]-6-(dimethylamino)-1,3,5-triazin-2-yl}sulfanyl)acetate
CID 657983
methyl N-cyano-N-[4-(dimethylamino)-6-(methylthio)-1,3,5-triazin-2-yl]glycinate
CID 716441
[Cyano-(4-methylamino-6-methylsulfanyl-[1,3,5]triazin-2-yl)-amino]-acetic acid methyl ester
CID 742236
2-[Cyano-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]ethyl acetate
CID 3094799
[Cyano-(4-ethylamino-6-methylsulfanyl-[1,3,5]triazin-2-yl)-amino]-acetic acid methyl ester
CID 785949
Methyl 2-[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-ylthio]acetate
CID 1090711
2-[(4-Methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]acetate
CID 1260687
Methyl 2-[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-ylthio]propanoate
CID 3155203
methyl (2S)-2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate
CID 1087025

Frequently Asked Questions

What is the IUPAC name of 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl acetate?
The IUPAC name of 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl acetate (CID 14792742) is 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl acetate.
What is the SMILES notation for 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl acetate?
The canonical SMILES for 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl acetate is CSc1nc(N(C)C)nc(N(C#N)CCOC(C)=O)n1.
What is the InChIKey of 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl acetate?
The InChIKey is CHGXBUOFSJGAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O2S/c1-8(18)19-6-5-17(7-12)10-13-9(16(2)3)14-11(15-10)20-4/h5-6H2,1-4H3.
What are the key properties of 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl acetate?
2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl acetate has a molecular weight of 296.36 g/mol, XLogP of 0.51, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl acetate is sourced from PubChem (CID 14792742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).