Methyl 2-[[4-(tert-butylamino)-6-(cyanoamino)-1,3,5-triazin-2-yl]sulfanyl]acetate
Basic information
- CAS
77177-78-7- Standard SMILES
COC(=O)CSc1nc(NC#N)nc(NC(C)(C)C)n1- InChIKey
OWJAEWXYELOCQD-UHFFFAOYSA-N- Molecular formula
- C11H16N6O2S
- Average molar mass
- 296.35 g/mol
- Monoisotopic mass
- 296.10554495
Names & identifiers
- Preferred name
- Methyl 2-[[4-(tert-butylamino)-6-(cyanoamino)-1,3,5-triazin-2-yl]sulfanyl]acetate
- IUPAC
- methyl 2-[[4-(tert-butylamino)-6-(cyanoamino)-1,3,5-triazin-2-yl]sulfanyl]acetate
Names & synonyms
methyl {[4-(tert-butylamino)-6-(cyanoamino)-1,3,5-triazin-2-yl]sulfanyl}acetatemethyl 2-[[4-(tert-butylamino)-6-(cyanoamino)-1,3,5-triazin-2-yl]sulfanyl]acetateOprea1_10786677177-78-7MLS000779472CHEMBL1734096DTXSID201320902HMS2773E08STK526067AKOS005459611SMR000416165(4-tert-Butylamino-6-cyanoamino-[1,3,5]triazin-2-ylsulfanyl)-acetic acid methyl ester
Show more names
methyl 2-((4-(tert-butylamino)-6-cyanamido-1,3,5-triazin-2-yl)thio)acetate
Database identifiers
- CAS
77177-78-7- PubChem CID
- 912166
- DTXSID
DTXSID201320902- ChEMBL
CHEMBL1734096
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 138 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 377
Experimental & physicochemical properties
Solubility36.7 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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