tert-butyl 2-[6-(ethylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylacetate

C15H25N3O2S — CID 116688344

IUPACtert-butyl 2-[6-(ethylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylacetate
SMILESCCNc1cc(SCC(=O)OC(C)(C)C)nc(C(C)C)n1
InChIInChI=1S/C15H25N3O2S/c1-7-16-11-8-12(18-14(17-11)10(2)3)21-9-13(19)20-15(4,5)6/h8,10H,7,9H2,1-6H3,(H,16,17,18)
InChIKeyAXFBENAFALMNJO-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.47
Rot. Bonds6

About tert-butyl 2-[6-(ethylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylacetate

tert-butyl 2-[6-(ethylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylacetate (PubChem CID 116688344) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is tert-butyl 2-[6-(ethylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[6-(ethylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylacetate
PubChem CID116688344
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Nametert-butyl 2-[6-(ethylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylacetate
SMILESCCNc1cc(SCC(=O)OC(C)(C)C)nc(C(C)C)n1
InChIInChI=1S/C15H25N3O2S/c1-7-16-11-8-12(18-14(17-11)10(2)3)21-9-13(19)20-15(4,5)6/h8,10H,7,9H2,1-6H3,(H,16,17,18)
InChIKeyAXFBENAFALMNJO-UHFFFAOYSA-N
XLogP3.47
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-(ethylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[6-(ethylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylacetate (CID 116688344) is tert-butyl 2-[6-(ethylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[6-(ethylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[6-(ethylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylacetate is CCNc1cc(SCC(=O)OC(C)(C)C)nc(C(C)C)n1.
What is the InChIKey of tert-butyl 2-[6-(ethylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylacetate?
The InChIKey is AXFBENAFALMNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-7-16-11-8-12(18-14(17-11)10(2)3)21-9-13(19)20-15(4,5)6/h8,10H,7,9H2,1-6H3,(H,16,17,18).
What are the key properties of tert-butyl 2-[6-(ethylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylacetate?
tert-butyl 2-[6-(ethylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylacetate has a molecular weight of 311.45 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-(ethylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylacetate is sourced from PubChem (CID 116688344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).