ethyl 2-[6-amino-1-[2-(1H-imidazol-5-yl)ethyl]-4-oxopyrimidin-2-yl]sulfanylacetate

C13H17N5O3S — CID 4904401

IUPACethyl 2-[6-amino-1-[2-(1H-imidazol-5-yl)ethyl]-4-oxopyrimidin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc(=O)cc(N)n1CCc1cnc[nH]1
InChIInChI=1S/C13H17N5O3S/c1-2-21-12(20)7-22-13-17-11(19)5-10(14)18(13)4-3-9-6-15-8-16-9/h5-6,8H,2-4,7,14H2,1H3,(H,15,16)
InChIKeyNYLSKQFJEYXTLW-UHFFFAOYSA-N
MW323.38 g/mol
LogP0.45
Rot. Bonds7

About ethyl 2-[6-amino-1-[2-(1H-imidazol-5-yl)ethyl]-4-oxopyrimidin-2-yl]sulfanylacetate

ethyl 2-[6-amino-1-[2-(1H-imidazol-5-yl)ethyl]-4-oxopyrimidin-2-yl]sulfanylacetate (PubChem CID 4904401) has the molecular formula C13H17N5O3S and a molecular weight of 323.38 g/mol. Its IUPAC name is ethyl 2-[6-amino-1-[2-(1H-imidazol-5-yl)ethyl]-4-oxopyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[6-amino-1-[2-(1H-imidazol-5-yl)ethyl]-4-oxopyrimidin-2-yl]sulfanylacetate
PubChem CID4904401
Molecular FormulaC13H17N5O3S
Molecular Weight323.38 g/mol
Exact Mass323.11
IUPAC Nameethyl 2-[6-amino-1-[2-(1H-imidazol-5-yl)ethyl]-4-oxopyrimidin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc(=O)cc(N)n1CCc1cnc[nH]1
InChIInChI=1S/C13H17N5O3S/c1-2-21-12(20)7-22-13-17-11(19)5-10(14)18(13)4-3-9-6-15-8-16-9/h5-6,8H,2-4,7,14H2,1H3,(H,15,16)
InChIKeyNYLSKQFJEYXTLW-UHFFFAOYSA-N
XLogP0.45
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-amino-1-[2-(1H-imidazol-5-yl)ethyl]-4-oxopyrimidin-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[6-amino-1-[2-(1H-imidazol-5-yl)ethyl]-4-oxopyrimidin-2-yl]sulfanylacetate (CID 4904401) is ethyl 2-[6-amino-1-[2-(1H-imidazol-5-yl)ethyl]-4-oxopyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[6-amino-1-[2-(1H-imidazol-5-yl)ethyl]-4-oxopyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[6-amino-1-[2-(1H-imidazol-5-yl)ethyl]-4-oxopyrimidin-2-yl]sulfanylacetate is CCOC(=O)CSc1nc(=O)cc(N)n1CCc1cnc[nH]1.
What is the InChIKey of ethyl 2-[6-amino-1-[2-(1H-imidazol-5-yl)ethyl]-4-oxopyrimidin-2-yl]sulfanylacetate?
The InChIKey is NYLSKQFJEYXTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3S/c1-2-21-12(20)7-22-13-17-11(19)5-10(14)18(13)4-3-9-6-15-8-16-9/h5-6,8H,2-4,7,14H2,1H3,(H,15,16).
What are the key properties of ethyl 2-[6-amino-1-[2-(1H-imidazol-5-yl)ethyl]-4-oxopyrimidin-2-yl]sulfanylacetate?
ethyl 2-[6-amino-1-[2-(1H-imidazol-5-yl)ethyl]-4-oxopyrimidin-2-yl]sulfanylacetate has a molecular weight of 323.38 g/mol, XLogP of 0.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-amino-1-[2-(1H-imidazol-5-yl)ethyl]-4-oxopyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 4904401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).