ethyl 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate

C8H11N3O3S — CID 135403556

IUPACethyl 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C8H11N3O3S/c1-2-14-7(13)4-15-8-10-5(9)3-6(12)11-8/h3H,2,4H2,1H3,(H3,9,10,11,12)
InChIKeyWCURZVWSLCULFV-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.01
Rot. Bonds4

About ethyl 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate

ethyl 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 135403556) has the molecular formula C8H11N3O3S and a molecular weight of 229.26 g/mol. Its IUPAC name is ethyl 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
PubChem CID135403556
Molecular FormulaC8H11N3O3S
Molecular Weight229.26 g/mol
Exact Mass229.05
IUPAC Nameethyl 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C8H11N3O3S/c1-2-14-7(13)4-15-8-10-5(9)3-6(12)11-8/h3H,2,4H2,1H3,(H3,9,10,11,12)
InChIKeyWCURZVWSLCULFV-UHFFFAOYSA-N
XLogP0.01
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate (CID 135403556) is ethyl 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate is CCOC(=O)CSc1nc(N)cc(=O)[nH]1.
What is the InChIKey of ethyl 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is WCURZVWSLCULFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3S/c1-2-14-7(13)4-15-8-10-5(9)3-6(12)11-8/h3H,2,4H2,1H3,(H3,9,10,11,12).
What are the key properties of ethyl 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
ethyl 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 229.26 g/mol, XLogP of 0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 135403556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).