ethyl 3-[6-[(2-ethoxy-2-oxoacetyl)amino]pyrimidin-4-yl]sulfanylpropanoate

C13H17N3O5S — CID 3058459

IUPACethyl 3-[6-[(2-ethoxy-2-oxoacetyl)amino]pyrimidin-4-yl]sulfanylpropanoate
SMILESCCOC(=O)CCSc1cc(NC(=O)C(=O)OCC)ncn1
InChIInChI=1S/C13H17N3O5S/c1-3-20-11(17)5-6-22-10-7-9(14-8-15-10)16-12(18)13(19)21-4-2/h7-8H,3-6H2,1-2H3,(H,14,15,16,18)
InChIKeyGTYDIXVGSWIJOW-UHFFFAOYSA-N
MW327.36 g/mol
LogP1.02
Rot. Bonds7

About ethyl 3-[6-[(2-ethoxy-2-oxoacetyl)amino]pyrimidin-4-yl]sulfanylpropanoate

ethyl 3-[6-[(2-ethoxy-2-oxoacetyl)amino]pyrimidin-4-yl]sulfanylpropanoate (PubChem CID 3058459) has the molecular formula C13H17N3O5S and a molecular weight of 327.36 g/mol. Its IUPAC name is ethyl 3-[6-[(2-ethoxy-2-oxoacetyl)amino]pyrimidin-4-yl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-[6-[(2-ethoxy-2-oxoacetyl)amino]pyrimidin-4-yl]sulfanylpropanoate
PubChem CID3058459
Molecular FormulaC13H17N3O5S
Molecular Weight327.36 g/mol
Exact Mass327.09
IUPAC Nameethyl 3-[6-[(2-ethoxy-2-oxoacetyl)amino]pyrimidin-4-yl]sulfanylpropanoate
SMILESCCOC(=O)CCSc1cc(NC(=O)C(=O)OCC)ncn1
InChIInChI=1S/C13H17N3O5S/c1-3-20-11(17)5-6-22-10-7-9(14-8-15-10)16-12(18)13(19)21-4-2/h7-8H,3-6H2,1-2H3,(H,14,15,16,18)
InChIKeyGTYDIXVGSWIJOW-UHFFFAOYSA-N
XLogP1.02
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-[(2-ethoxy-2-oxoacetyl)amino]pyrimidin-4-yl]sulfanylpropanoate?
The IUPAC name of ethyl 3-[6-[(2-ethoxy-2-oxoacetyl)amino]pyrimidin-4-yl]sulfanylpropanoate (CID 3058459) is ethyl 3-[6-[(2-ethoxy-2-oxoacetyl)amino]pyrimidin-4-yl]sulfanylpropanoate.
What is the SMILES notation for ethyl 3-[6-[(2-ethoxy-2-oxoacetyl)amino]pyrimidin-4-yl]sulfanylpropanoate?
The canonical SMILES for ethyl 3-[6-[(2-ethoxy-2-oxoacetyl)amino]pyrimidin-4-yl]sulfanylpropanoate is CCOC(=O)CCSc1cc(NC(=O)C(=O)OCC)ncn1.
What is the InChIKey of ethyl 3-[6-[(2-ethoxy-2-oxoacetyl)amino]pyrimidin-4-yl]sulfanylpropanoate?
The InChIKey is GTYDIXVGSWIJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5S/c1-3-20-11(17)5-6-22-10-7-9(14-8-15-10)16-12(18)13(19)21-4-2/h7-8H,3-6H2,1-2H3,(H,14,15,16,18).
What are the key properties of ethyl 3-[6-[(2-ethoxy-2-oxoacetyl)amino]pyrimidin-4-yl]sulfanylpropanoate?
ethyl 3-[6-[(2-ethoxy-2-oxoacetyl)amino]pyrimidin-4-yl]sulfanylpropanoate has a molecular weight of 327.36 g/mol, XLogP of 1.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-[(2-ethoxy-2-oxoacetyl)amino]pyrimidin-4-yl]sulfanylpropanoate is sourced from PubChem (CID 3058459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).