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

C9H11N3O4 — CID 3058448

IUPACethyl 2-[(6-methoxypyrimidin-4-yl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(OC)ncn1
InChIInChI=1S/C9H11N3O4/c1-3-16-9(14)8(13)12-6-4-7(15-2)11-5-10-6/h4-5H,3H2,1-2H3,(H,10,11,12,13)
InChIKeyZNTHGRHRFDPBSA-UHFFFAOYSA-N
MW225.20 g/mol
LogP-0.01
Rot. Bonds3

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

ethyl 2-[(6-methoxypyrimidin-4-yl)amino]-2-oxoacetate (PubChem CID 3058448) has the molecular formula C9H11N3O4 and a molecular weight of 225.20 g/mol. Its IUPAC name is ethyl 2-[(6-methoxypyrimidin-4-yl)amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(6-methoxypyrimidin-4-yl)amino]-2-oxoacetate
PubChem CID3058448
Molecular FormulaC9H11N3O4
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Nameethyl 2-[(6-methoxypyrimidin-4-yl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(OC)ncn1
InChIInChI=1S/C9H11N3O4/c1-3-16-9(14)8(13)12-6-4-7(15-2)11-5-10-6/h4-5H,3H2,1-2H3,(H,10,11,12,13)
InChIKeyZNTHGRHRFDPBSA-UHFFFAOYSA-N
XLogP-0.01
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxypyrimidin-4-yl)amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[(6-methoxypyrimidin-4-yl)amino]-2-oxoacetate (CID 3058448) is ethyl 2-[(6-methoxypyrimidin-4-yl)amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(6-methoxypyrimidin-4-yl)amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(6-methoxypyrimidin-4-yl)amino]-2-oxoacetate is CCOC(=O)C(=O)Nc1cc(OC)ncn1.
What is the InChIKey of ethyl 2-[(6-methoxypyrimidin-4-yl)amino]-2-oxoacetate?
The InChIKey is ZNTHGRHRFDPBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4/c1-3-16-9(14)8(13)12-6-4-7(15-2)11-5-10-6/h4-5H,3H2,1-2H3,(H,10,11,12,13).
What are the key properties of ethyl 2-[(6-methoxypyrimidin-4-yl)amino]-2-oxoacetate?
ethyl 2-[(6-methoxypyrimidin-4-yl)amino]-2-oxoacetate has a molecular weight of 225.20 g/mol, XLogP of -0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-methoxypyrimidin-4-yl)amino]-2-oxoacetate is sourced from PubChem (CID 3058448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).