3-(propanoylamino)propyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate

C17H20N4O3S — CID 58904853

IUPAC3-(propanoylamino)propyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
SMILESCCC(=O)NCCCOC(=O)CSc1nccc(-c2ccccn2)n1
InChIInChI=1S/C17H20N4O3S/c1-2-15(22)19-9-5-11-24-16(23)12-25-17-20-10-7-14(21-17)13-6-3-4-8-18-13/h3-4,6-8,10H,2,5,9,11-12H2,1H3,(H,19,22)
InChIKeyVJQHVSRLHRYBEI-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.09
Rot. Bonds9

About 3-(propanoylamino)propyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate

3-(propanoylamino)propyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate (PubChem CID 58904853) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 3-(propanoylamino)propyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name3-(propanoylamino)propyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
PubChem CID58904853
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name3-(propanoylamino)propyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
SMILESCCC(=O)NCCCOC(=O)CSc1nccc(-c2ccccn2)n1
InChIInChI=1S/C17H20N4O3S/c1-2-15(22)19-9-5-11-24-16(23)12-25-17-20-10-7-14(21-17)13-6-3-4-8-18-13/h3-4,6-8,10H,2,5,9,11-12H2,1H3,(H,19,22)
InChIKeyVJQHVSRLHRYBEI-UHFFFAOYSA-N
XLogP2.09
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(propanoylamino)propyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of 3-(propanoylamino)propyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate (CID 58904853) is 3-(propanoylamino)propyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for 3-(propanoylamino)propyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for 3-(propanoylamino)propyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate is CCC(=O)NCCCOC(=O)CSc1nccc(-c2ccccn2)n1.
What is the InChIKey of 3-(propanoylamino)propyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is VJQHVSRLHRYBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-2-15(22)19-9-5-11-24-16(23)12-25-17-20-10-7-14(21-17)13-6-3-4-8-18-13/h3-4,6-8,10H,2,5,9,11-12H2,1H3,(H,19,22).
What are the key properties of 3-(propanoylamino)propyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
3-(propanoylamino)propyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 360.44 g/mol, XLogP of 2.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propanoylamino)propyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 58904853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).