tert-butyl 2-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanylacetate

C14H23N3O2S — CID 116688302

IUPACtert-butyl 2-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanylacetate
SMILESCCNc1cc(SCC(=O)OC(C)(C)C)nc(CC)n1
InChIInChI=1S/C14H23N3O2S/c1-6-10-16-11(15-7-2)8-12(17-10)20-9-13(18)19-14(3,4)5/h8H,6-7,9H2,1-5H3,(H,15,16,17)
InChIKeyGGGLPQLXGWTYGF-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.90
Rot. Bonds6

About tert-butyl 2-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanylacetate

tert-butyl 2-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanylacetate (PubChem CID 116688302) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is tert-butyl 2-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanylacetate
PubChem CID116688302
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Nametert-butyl 2-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanylacetate
SMILESCCNc1cc(SCC(=O)OC(C)(C)C)nc(CC)n1
InChIInChI=1S/C14H23N3O2S/c1-6-10-16-11(15-7-2)8-12(17-10)20-9-13(18)19-14(3,4)5/h8H,6-7,9H2,1-5H3,(H,15,16,17)
InChIKeyGGGLPQLXGWTYGF-UHFFFAOYSA-N
XLogP2.90
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-Isobutylsulfanyl-2,6-diisobutylamino-pyrimidine
CID 25130897
6-(2-methylpropylsulfanyl)-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106774932
6-butan-2-ylsulfanyl-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106774955
6-butan-2-ylsulfanyl-N-ethyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106774956
6-(2-methoxyethylsulfanyl)-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106775018
N-ethyl-6-(2-methoxyethylsulfanyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106775019
6-butylsulfanyl-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106775023
Methyl 3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate
CID 106775027
Methyl 3-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate
CID 106775028
Methyl 3-[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate
CID 106775029
Methyl 2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
CID 106775030
Methyl 2-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
CID 106775031

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanylacetate (CID 116688302) is tert-butyl 2-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanylacetate is CCNc1cc(SCC(=O)OC(C)(C)C)nc(CC)n1.
What is the InChIKey of tert-butyl 2-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanylacetate?
The InChIKey is GGGLPQLXGWTYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-6-10-16-11(15-7-2)8-12(17-10)20-9-13(18)19-14(3,4)5/h8H,6-7,9H2,1-5H3,(H,15,16,17).
What are the key properties of tert-butyl 2-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanylacetate?
tert-butyl 2-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanylacetate has a molecular weight of 297.42 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanylacetate is sourced from PubChem (CID 116688302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).