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

C12H19N3O2S — CID 116688327

IUPACtert-butyl 2-[6-(ethylamino)pyrimidin-4-yl]sulfanylacetate
SMILESCCNc1cc(SCC(=O)OC(C)(C)C)ncn1
InChIInChI=1S/C12H19N3O2S/c1-5-13-9-6-10(15-8-14-9)18-7-11(16)17-12(2,3)4/h6,8H,5,7H2,1-4H3,(H,13,14,15)
InChIKeyQWADIRMNXZPRAN-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.34
Rot. Bonds5

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

tert-butyl 2-[6-(ethylamino)pyrimidin-4-yl]sulfanylacetate (PubChem CID 116688327) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is tert-butyl 2-[6-(ethylamino)pyrimidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[6-(ethylamino)pyrimidin-4-yl]sulfanylacetate
PubChem CID116688327
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Nametert-butyl 2-[6-(ethylamino)pyrimidin-4-yl]sulfanylacetate
SMILESCCNc1cc(SCC(=O)OC(C)(C)C)ncn1
InChIInChI=1S/C12H19N3O2S/c1-5-13-9-6-10(15-8-14-9)18-7-11(16)17-12(2,3)4/h6,8H,5,7H2,1-4H3,(H,13,14,15)
InChIKeyQWADIRMNXZPRAN-UHFFFAOYSA-N
XLogP2.34
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.34
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)pyrimidin-4-yl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[6-(ethylamino)pyrimidin-4-yl]sulfanylacetate (CID 116688327) is tert-butyl 2-[6-(ethylamino)pyrimidin-4-yl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[6-(ethylamino)pyrimidin-4-yl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[6-(ethylamino)pyrimidin-4-yl]sulfanylacetate is CCNc1cc(SCC(=O)OC(C)(C)C)ncn1.
What is the InChIKey of tert-butyl 2-[6-(ethylamino)pyrimidin-4-yl]sulfanylacetate?
The InChIKey is QWADIRMNXZPRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-5-13-9-6-10(15-8-14-9)18-7-11(16)17-12(2,3)4/h6,8H,5,7H2,1-4H3,(H,13,14,15).
What are the key properties of tert-butyl 2-[6-(ethylamino)pyrimidin-4-yl]sulfanylacetate?
tert-butyl 2-[6-(ethylamino)pyrimidin-4-yl]sulfanylacetate has a molecular weight of 269.37 g/mol, XLogP of 2.34, 5 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)pyrimidin-4-yl]sulfanylacetate is sourced from PubChem (CID 116688327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).