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

C12H17N3O4S — CID 135561542

IUPACethyl 2-[[2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nc(CC)cc(=O)[nH]1
InChIInChI=1S/C12H17N3O4S/c1-3-8-5-9(16)15-12(14-8)20-7-10(17)13-6-11(18)19-4-2/h5H,3-4,6-7H2,1-2H3,(H,13,17)(H,14,15,16)
InChIKeyFJNGTRRZPSHOAA-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.10
Rot. Bonds7

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

ethyl 2-[[2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate (PubChem CID 135561542) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is ethyl 2-[[2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate
PubChem CID135561542
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Nameethyl 2-[[2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nc(CC)cc(=O)[nH]1
InChIInChI=1S/C12H17N3O4S/c1-3-8-5-9(16)15-12(14-8)20-7-10(17)13-6-11(18)19-4-2/h5H,3-4,6-7H2,1-2H3,(H,13,17)(H,14,15,16)
InChIKeyFJNGTRRZPSHOAA-UHFFFAOYSA-N
XLogP0.10
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate (CID 135561542) is ethyl 2-[[2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate is CCOC(=O)CNC(=O)CSc1nc(CC)cc(=O)[nH]1.
What is the InChIKey of ethyl 2-[[2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate?
The InChIKey is FJNGTRRZPSHOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-3-8-5-9(16)15-12(14-8)20-7-10(17)13-6-11(18)19-4-2/h5H,3-4,6-7H2,1-2H3,(H,13,17)(H,14,15,16).
What are the key properties of ethyl 2-[[2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate?
ethyl 2-[[2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate has a molecular weight of 299.35 g/mol, XLogP of 0.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 135561542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).