ethyl 2-oxo-2-(pyrimidin-4-ylamino)acetate

C8H9N3O3 — CID 3058456

IUPACethyl 2-oxo-2-(pyrimidin-4-ylamino)acetate
SMILESCCOC(=O)C(=O)Nc1ccncn1
InChIInChI=1S/C8H9N3O3/c1-2-14-8(13)7(12)11-6-3-4-9-5-10-6/h3-5H,2H2,1H3,(H,9,10,11,12)
InChIKeyKSKJAAMBBDMWOE-UHFFFAOYSA-N
MW195.18 g/mol
LogP-0.02
Rot. Bonds2

About ethyl 2-oxo-2-(pyrimidin-4-ylamino)acetate

ethyl 2-oxo-2-(pyrimidin-4-ylamino)acetate (PubChem CID 3058456) has the molecular formula C8H9N3O3 and a molecular weight of 195.18 g/mol. Its IUPAC name is ethyl 2-oxo-2-(pyrimidin-4-ylamino)acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-(pyrimidin-4-ylamino)acetate
PubChem CID3058456
Molecular FormulaC8H9N3O3
Molecular Weight195.18 g/mol
Exact Mass195.06
IUPAC Nameethyl 2-oxo-2-(pyrimidin-4-ylamino)acetate
SMILESCCOC(=O)C(=O)Nc1ccncn1
InChIInChI=1S/C8H9N3O3/c1-2-14-8(13)7(12)11-6-3-4-9-5-10-6/h3-5H,2H2,1H3,(H,9,10,11,12)
InChIKeyKSKJAAMBBDMWOE-UHFFFAOYSA-N
XLogP-0.02
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-oxo-2-(pyrimidin-4-ylamino)acetate?
The IUPAC name of ethyl 2-oxo-2-(pyrimidin-4-ylamino)acetate (CID 3058456) is ethyl 2-oxo-2-(pyrimidin-4-ylamino)acetate.
What is the SMILES notation for ethyl 2-oxo-2-(pyrimidin-4-ylamino)acetate?
The canonical SMILES for ethyl 2-oxo-2-(pyrimidin-4-ylamino)acetate is CCOC(=O)C(=O)Nc1ccncn1.
What is the InChIKey of ethyl 2-oxo-2-(pyrimidin-4-ylamino)acetate?
The InChIKey is KSKJAAMBBDMWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O3/c1-2-14-8(13)7(12)11-6-3-4-9-5-10-6/h3-5H,2H2,1H3,(H,9,10,11,12).
What are the key properties of ethyl 2-oxo-2-(pyrimidin-4-ylamino)acetate?
ethyl 2-oxo-2-(pyrimidin-4-ylamino)acetate has a molecular weight of 195.18 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-(pyrimidin-4-ylamino)acetate is sourced from PubChem (CID 3058456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).