ethyl 3-(2,6-diethoxypyrimidin-4-yl)-2-hydroxyiminopropanoate

C13H19N3O5 — CID 6813741

IUPACethyl 3-(2,6-diethoxypyrimidin-4-yl)-2-hydroxyiminopropanoate
SMILESCCOC(=O)C(Cc1cc(OCC)nc(OCC)n1)=NO
InChIInChI=1S/C13H19N3O5/c1-4-19-11-8-9(14-13(15-11)21-6-3)7-10(16-18)12(17)20-5-2/h8,18H,4-7H2,1-3H3
InChIKeyRGDIZHHQRWVRMI-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.21
Rot. Bonds8

About ethyl 3-(2,6-diethoxypyrimidin-4-yl)-2-hydroxyiminopropanoate

ethyl 3-(2,6-diethoxypyrimidin-4-yl)-2-hydroxyiminopropanoate (PubChem CID 6813741) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is ethyl 3-(2,6-diethoxypyrimidin-4-yl)-2-hydroxyiminopropanoate.

Molecular Properties

Compound Nameethyl 3-(2,6-diethoxypyrimidin-4-yl)-2-hydroxyiminopropanoate
PubChem CID6813741
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Nameethyl 3-(2,6-diethoxypyrimidin-4-yl)-2-hydroxyiminopropanoate
SMILESCCOC(=O)C(Cc1cc(OCC)nc(OCC)n1)=NO
InChIInChI=1S/C13H19N3O5/c1-4-19-11-8-9(14-13(15-11)21-6-3)7-10(16-18)12(17)20-5-2/h8,18H,4-7H2,1-3H3
InChIKeyRGDIZHHQRWVRMI-UHFFFAOYSA-N
XLogP1.21
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,6-diethoxypyrimidin-4-yl)-2-hydroxyiminopropanoate?
The IUPAC name of ethyl 3-(2,6-diethoxypyrimidin-4-yl)-2-hydroxyiminopropanoate (CID 6813741) is ethyl 3-(2,6-diethoxypyrimidin-4-yl)-2-hydroxyiminopropanoate.
What is the SMILES notation for ethyl 3-(2,6-diethoxypyrimidin-4-yl)-2-hydroxyiminopropanoate?
The canonical SMILES for ethyl 3-(2,6-diethoxypyrimidin-4-yl)-2-hydroxyiminopropanoate is CCOC(=O)C(Cc1cc(OCC)nc(OCC)n1)=NO.
What is the InChIKey of ethyl 3-(2,6-diethoxypyrimidin-4-yl)-2-hydroxyiminopropanoate?
The InChIKey is RGDIZHHQRWVRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-4-19-11-8-9(14-13(15-11)21-6-3)7-10(16-18)12(17)20-5-2/h8,18H,4-7H2,1-3H3.
What are the key properties of ethyl 3-(2,6-diethoxypyrimidin-4-yl)-2-hydroxyiminopropanoate?
ethyl 3-(2,6-diethoxypyrimidin-4-yl)-2-hydroxyiminopropanoate has a molecular weight of 297.31 g/mol, XLogP of 1.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,6-diethoxypyrimidin-4-yl)-2-hydroxyiminopropanoate is sourced from PubChem (CID 6813741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).