ethyl 2-[[6-[2-(2-methoxyethoxy)ethoxy]pyrimidin-4-yl]amino]-2-oxoacetate

C13H19N3O6 — CID 3058462

IUPACethyl 2-[[6-[2-(2-methoxyethoxy)ethoxy]pyrimidin-4-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(OCCOCCOC)ncn1
InChIInChI=1S/C13H19N3O6/c1-3-21-13(18)12(17)16-10-8-11(15-9-14-10)22-7-6-20-5-4-19-2/h8-9H,3-7H2,1-2H3,(H,14,15,16,17)
InChIKeyGAVDJFCUKYTIKS-UHFFFAOYSA-N
MW313.31 g/mol
LogP0.02
Rot. Bonds9

About ethyl 2-[[6-[2-(2-methoxyethoxy)ethoxy]pyrimidin-4-yl]amino]-2-oxoacetate

ethyl 2-[[6-[2-(2-methoxyethoxy)ethoxy]pyrimidin-4-yl]amino]-2-oxoacetate (PubChem CID 3058462) has the molecular formula C13H19N3O6 and a molecular weight of 313.31 g/mol. Its IUPAC name is ethyl 2-[[6-[2-(2-methoxyethoxy)ethoxy]pyrimidin-4-yl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[6-[2-(2-methoxyethoxy)ethoxy]pyrimidin-4-yl]amino]-2-oxoacetate
PubChem CID3058462
Molecular FormulaC13H19N3O6
Molecular Weight313.31 g/mol
Exact Mass313.13
IUPAC Nameethyl 2-[[6-[2-(2-methoxyethoxy)ethoxy]pyrimidin-4-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(OCCOCCOC)ncn1
InChIInChI=1S/C13H19N3O6/c1-3-21-13(18)12(17)16-10-8-11(15-9-14-10)22-7-6-20-5-4-19-2/h8-9H,3-7H2,1-2H3,(H,14,15,16,17)
InChIKeyGAVDJFCUKYTIKS-UHFFFAOYSA-N
XLogP0.02
TPSA108.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 2-[[6-[2-(2-methoxyethoxy)ethoxy]pyrimidin-4-yl]amino]-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[2-(2-methoxyethoxy)ethoxy]pyrimidin-4-yl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[6-[2-(2-methoxyethoxy)ethoxy]pyrimidin-4-yl]amino]-2-oxoacetate (CID 3058462) is ethyl 2-[[6-[2-(2-methoxyethoxy)ethoxy]pyrimidin-4-yl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[6-[2-(2-methoxyethoxy)ethoxy]pyrimidin-4-yl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[6-[2-(2-methoxyethoxy)ethoxy]pyrimidin-4-yl]amino]-2-oxoacetate is CCOC(=O)C(=O)Nc1cc(OCCOCCOC)ncn1.
What is the InChIKey of ethyl 2-[[6-[2-(2-methoxyethoxy)ethoxy]pyrimidin-4-yl]amino]-2-oxoacetate?
The InChIKey is GAVDJFCUKYTIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O6/c1-3-21-13(18)12(17)16-10-8-11(15-9-14-10)22-7-6-20-5-4-19-2/h8-9H,3-7H2,1-2H3,(H,14,15,16,17).
What are the key properties of ethyl 2-[[6-[2-(2-methoxyethoxy)ethoxy]pyrimidin-4-yl]amino]-2-oxoacetate?
ethyl 2-[[6-[2-(2-methoxyethoxy)ethoxy]pyrimidin-4-yl]amino]-2-oxoacetate has a molecular weight of 313.31 g/mol, XLogP of 0.02, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-[2-(2-methoxyethoxy)ethoxy]pyrimidin-4-yl]amino]-2-oxoacetate is sourced from PubChem (CID 3058462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).