ethyl 2-[[4,6-bis(2-sulfanylethyl)pyrimidin-2-yl]-methylamino]acetate

C13H21N3O2S2 — CID 168678289

IUPACethyl 2-[[4,6-bis(2-sulfanylethyl)pyrimidin-2-yl]-methylamino]acetate
SMILESCCOC(=O)CN(C)c1nc(CCS)cc(CCS)n1
InChIInChI=1S/C13H21N3O2S2/c1-3-18-12(17)9-16(2)13-14-10(4-6-19)8-11(15-13)5-7-20/h8,19-20H,3-7,9H2,1-2H3
InChIKeyGWGAKEZLMOOXLT-UHFFFAOYSA-N
MW315.46 g/mol
LogP1.42
Rot. Bonds8

About ethyl 2-[[4,6-bis(2-sulfanylethyl)pyrimidin-2-yl]-methylamino]acetate

ethyl 2-[[4,6-bis(2-sulfanylethyl)pyrimidin-2-yl]-methylamino]acetate (PubChem CID 168678289) has the molecular formula C13H21N3O2S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is ethyl 2-[[4,6-bis(2-sulfanylethyl)pyrimidin-2-yl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4,6-bis(2-sulfanylethyl)pyrimidin-2-yl]-methylamino]acetate
PubChem CID168678289
Molecular FormulaC13H21N3O2S2
Molecular Weight315.46 g/mol
Exact Mass315.11
IUPAC Nameethyl 2-[[4,6-bis(2-sulfanylethyl)pyrimidin-2-yl]-methylamino]acetate
SMILESCCOC(=O)CN(C)c1nc(CCS)cc(CCS)n1
InChIInChI=1S/C13H21N3O2S2/c1-3-18-12(17)9-16(2)13-14-10(4-6-19)8-11(15-13)5-7-20/h8,19-20H,3-7,9H2,1-2H3
InChIKeyGWGAKEZLMOOXLT-UHFFFAOYSA-N
XLogP1.42
TPSA55.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4,6-bis(2-sulfanylethyl)pyrimidin-2-yl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[4,6-bis(2-sulfanylethyl)pyrimidin-2-yl]-methylamino]acetate (CID 168678289) is ethyl 2-[[4,6-bis(2-sulfanylethyl)pyrimidin-2-yl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[4,6-bis(2-sulfanylethyl)pyrimidin-2-yl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[4,6-bis(2-sulfanylethyl)pyrimidin-2-yl]-methylamino]acetate is CCOC(=O)CN(C)c1nc(CCS)cc(CCS)n1.
What is the InChIKey of ethyl 2-[[4,6-bis(2-sulfanylethyl)pyrimidin-2-yl]-methylamino]acetate?
The InChIKey is GWGAKEZLMOOXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S2/c1-3-18-12(17)9-16(2)13-14-10(4-6-19)8-11(15-13)5-7-20/h8,19-20H,3-7,9H2,1-2H3.
What are the key properties of ethyl 2-[[4,6-bis(2-sulfanylethyl)pyrimidin-2-yl]-methylamino]acetate?
ethyl 2-[[4,6-bis(2-sulfanylethyl)pyrimidin-2-yl]-methylamino]acetate has a molecular weight of 315.46 g/mol, XLogP of 1.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4,6-bis(2-sulfanylethyl)pyrimidin-2-yl]-methylamino]acetate is sourced from PubChem (CID 168678289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).