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

C11H16N6O2S — CID 657983

IUPACethyl 2-[[4-[cyano(methyl)amino]-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(N(C)C)nc(N(C)C#N)n1
InChIInChI=1S/C11H16N6O2S/c1-5-19-8(18)6-20-11-14-9(16(2)3)13-10(15-11)17(4)7-12/h5-6H2,1-4H3
InChIKeyOVMJZQGFHJOYTQ-UHFFFAOYSA-N
MW296.36 g/mol
LogP0.51
Rot. Bonds6

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

ethyl 2-[[4-[cyano(methyl)amino]-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate (PubChem CID 657983) has the molecular formula C11H16N6O2S and a molecular weight of 296.36 g/mol. Its IUPAC name is ethyl 2-[[4-[cyano(methyl)amino]-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[cyano(methyl)amino]-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate
PubChem CID657983
Molecular FormulaC11H16N6O2S
Molecular Weight296.36 g/mol
Exact Mass296.11
IUPAC Nameethyl 2-[[4-[cyano(methyl)amino]-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(N(C)C)nc(N(C)C#N)n1
InChIInChI=1S/C11H16N6O2S/c1-5-19-8(18)6-20-11-14-9(16(2)3)13-10(15-11)17(4)7-12/h5-6H2,1-4H3
InChIKeyOVMJZQGFHJOYTQ-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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[cyano(methyl)amino]-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[4-[cyano(methyl)amino]-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate (CID 657983) is ethyl 2-[[4-[cyano(methyl)amino]-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[4-[cyano(methyl)amino]-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[4-[cyano(methyl)amino]-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nc(N(C)C)nc(N(C)C#N)n1.
What is the InChIKey of ethyl 2-[[4-[cyano(methyl)amino]-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate?
The InChIKey is OVMJZQGFHJOYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O2S/c1-5-19-8(18)6-20-11-14-9(16(2)3)13-10(15-11)17(4)7-12/h5-6H2,1-4H3.
What are the key properties of ethyl 2-[[4-[cyano(methyl)amino]-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate?
ethyl 2-[[4-[cyano(methyl)amino]-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]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 ethyl 2-[[4-[cyano(methyl)amino]-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 657983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).