tert-butyl 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate

C13H23N5O2S — CID 116688375

IUPACtert-butyl 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate
SMILESCCNc1nc(SCC(=O)OC(C)(C)C)nc(N(C)C)n1
InChIInChI=1S/C13H23N5O2S/c1-7-14-10-15-11(18(5)6)17-12(16-10)21-8-9(19)20-13(2,3)4/h7-8H2,1-6H3,(H,14,15,16,17)
InChIKeyKQYNJQVHRPUKAY-UHFFFAOYSA-N
MW313.43 g/mol
LogP1.80
Rot. Bonds6

About tert-butyl 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate

tert-butyl 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate (PubChem CID 116688375) has the molecular formula C13H23N5O2S and a molecular weight of 313.43 g/mol. Its IUPAC name is tert-butyl 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate
PubChem CID116688375
Molecular FormulaC13H23N5O2S
Molecular Weight313.43 g/mol
Exact Mass313.16
IUPAC Nametert-butyl 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate
SMILESCCNc1nc(SCC(=O)OC(C)(C)C)nc(N(C)C)n1
InChIInChI=1S/C13H23N5O2S/c1-7-14-10-15-11(18(5)6)17-12(16-10)21-8-9(19)20-13(2,3)4/h7-8H2,1-6H3,(H,14,15,16,17)
InChIKeyKQYNJQVHRPUKAY-UHFFFAOYSA-N
XLogP1.80
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

2-[[4-(dimethylamino)-6-(2-methylpropylamino)-1,3,5-triazin-2-yl]sulfanyl]acetamide
CID 2992390
methyl 2-[[4-(ethylamino)-6-propan-2-yloxy-1,3,5-triazin-2-yl]sulfanyl]acetate
CID 80886619
tert-butyl 2-[2-(ethylamino)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetate
CID 103335390
ethyl 3-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]propanoate
CID 80816508
6-(2,2-dimethylhydrazinyl)-2-N-ethyl-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 83027111
ethyl 2-[[4-(cyanoamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate
CID 655506
2-[[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetamide
CID 977257
tert-butyl 2-[6-(ethylamino)pyrimidin-4-yl]sulfanylacetate
CID 116688327
tert-butyl 2-[[6-(ethylamino)-3-nitro-2-pyridinyl]sulfanyl]acetate
CID 116688261
tert-butyl 2-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanylacetate
CID 116688302
1-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]-methylamino]-2-methylpropan-2-ol
CID 80848223
3-[[4-(dimethylamino)-6-(propylamino)-1,3,5-triazin-2-yl]sulfanyl]propan-1-ol
CID 80890568

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate?
The IUPAC name of tert-butyl 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate (CID 116688375) is tert-butyl 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate is CCNc1nc(SCC(=O)OC(C)(C)C)nc(N(C)C)n1.
What is the InChIKey of tert-butyl 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate?
The InChIKey is KQYNJQVHRPUKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2S/c1-7-14-10-15-11(18(5)6)17-12(16-10)21-8-9(19)20-13(2,3)4/h7-8H2,1-6H3,(H,14,15,16,17).
What are the key properties of tert-butyl 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate?
tert-butyl 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate has a molecular weight of 313.43 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 116688375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).