ethyl 2-[(6-chloropyrimidin-4-yl)amino]-2-oxoacetate

C8H8ClN3O3 — CID 3058455

IUPACethyl 2-[(6-chloropyrimidin-4-yl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(Cl)ncn1
InChIInChI=1S/C8H8ClN3O3/c1-2-15-8(14)7(13)12-6-3-5(9)10-4-11-6/h3-4H,2H2,1H3,(H,10,11,12,13)
InChIKeyOZMPERPPSYTMBL-UHFFFAOYSA-N
MW229.62 g/mol
LogP0.63
Rot. Bonds2

About ethyl 2-[(6-chloropyrimidin-4-yl)amino]-2-oxoacetate

ethyl 2-[(6-chloropyrimidin-4-yl)amino]-2-oxoacetate (PubChem CID 3058455) has the molecular formula C8H8ClN3O3 and a molecular weight of 229.62 g/mol. Its IUPAC name is ethyl 2-[(6-chloropyrimidin-4-yl)amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(6-chloropyrimidin-4-yl)amino]-2-oxoacetate
PubChem CID3058455
Molecular FormulaC8H8ClN3O3
Molecular Weight229.62 g/mol
Exact Mass229.03
IUPAC Nameethyl 2-[(6-chloropyrimidin-4-yl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(Cl)ncn1
InChIInChI=1S/C8H8ClN3O3/c1-2-15-8(14)7(13)12-6-3-5(9)10-4-11-6/h3-4H,2H2,1H3,(H,10,11,12,13)
InChIKeyOZMPERPPSYTMBL-UHFFFAOYSA-N
XLogP0.63
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.62
LogP ≤ 50.63
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-[(6-chloropyrimidin-4-yl)amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[(6-chloropyrimidin-4-yl)amino]-2-oxoacetate (CID 3058455) is ethyl 2-[(6-chloropyrimidin-4-yl)amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(6-chloropyrimidin-4-yl)amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(6-chloropyrimidin-4-yl)amino]-2-oxoacetate is CCOC(=O)C(=O)Nc1cc(Cl)ncn1.
What is the InChIKey of ethyl 2-[(6-chloropyrimidin-4-yl)amino]-2-oxoacetate?
The InChIKey is OZMPERPPSYTMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3O3/c1-2-15-8(14)7(13)12-6-3-5(9)10-4-11-6/h3-4H,2H2,1H3,(H,10,11,12,13).
What are the key properties of ethyl 2-[(6-chloropyrimidin-4-yl)amino]-2-oxoacetate?
ethyl 2-[(6-chloropyrimidin-4-yl)amino]-2-oxoacetate has a molecular weight of 229.62 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-chloropyrimidin-4-yl)amino]-2-oxoacetate is sourced from PubChem (CID 3058455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).