2-(diacetylamino)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate

C17H18N4O4S — CID 58904917

IUPAC2-(diacetylamino)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
SMILESCC(=O)N(CCOC(=O)CSc1nccc(-c2ccccn2)n1)C(C)=O
InChIInChI=1S/C17H18N4O4S/c1-12(22)21(13(2)23)9-10-25-16(24)11-26-17-19-8-6-15(20-17)14-5-3-4-7-18-14/h3-8H,9-11H2,1-2H3
InChIKeyBNUYSVCJLMIGBG-UHFFFAOYSA-N
MW374.42 g/mol
LogP1.57
Rot. Bonds7

About 2-(diacetylamino)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate

2-(diacetylamino)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate (PubChem CID 58904917) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is 2-(diacetylamino)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name2-(diacetylamino)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
PubChem CID58904917
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Name2-(diacetylamino)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
SMILESCC(=O)N(CCOC(=O)CSc1nccc(-c2ccccn2)n1)C(C)=O
InChIInChI=1S/C17H18N4O4S/c1-12(22)21(13(2)23)9-10-25-16(24)11-26-17-19-8-6-15(20-17)14-5-3-4-7-18-14/h3-8H,9-11H2,1-2H3
InChIKeyBNUYSVCJLMIGBG-UHFFFAOYSA-N
XLogP1.57
TPSA102.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(diacetylamino)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of 2-(diacetylamino)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate (CID 58904917) is 2-(diacetylamino)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for 2-(diacetylamino)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for 2-(diacetylamino)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate is CC(=O)N(CCOC(=O)CSc1nccc(-c2ccccn2)n1)C(C)=O.
What is the InChIKey of 2-(diacetylamino)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is BNUYSVCJLMIGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S/c1-12(22)21(13(2)23)9-10-25-16(24)11-26-17-19-8-6-15(20-17)14-5-3-4-7-18-14/h3-8H,9-11H2,1-2H3.
What are the key properties of 2-(diacetylamino)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
2-(diacetylamino)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 374.42 g/mol, XLogP of 1.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diacetylamino)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 58904917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).