ethyl (1E)-N-[6-cyano-5-(2,3-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidin-7-yl]methanimidate

C21H22N4O6 — CID 171353244

IUPACethyl (1E)-N-[6-cyano-5-(2,3-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidin-7-yl]methanimidate
SMILESCCO/C=N/C1=C(C#N)C(c2cccc(OC)c2OC)c2c(n(C)c(=O)n(C)c2=O)O1
InChIInChI=1S/C21H22N4O6/c1-6-30-11-23-18-13(10-22)15(12-8-7-9-14(28-4)17(12)29-5)16-19(26)24(2)21(27)25(3)20(16)31-18/h7-9,11,15H,6H2,1-5H3/b23-11+
InChIKeyUWLOTMRNBWUDKO-FOKLQQMPSA-N
MW426.43 g/mol
LogP1.43
Rot. Bonds6

About ethyl (1E)-N-[6-cyano-5-(2,3-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidin-7-yl]methanimidate

ethyl (1E)-N-[6-cyano-5-(2,3-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidin-7-yl]methanimidate (PubChem CID 171353244) has the molecular formula C21H22N4O6 and a molecular weight of 426.43 g/mol. Its IUPAC name is ethyl (1E)-N-[6-cyano-5-(2,3-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidin-7-yl]methanimidate.

Molecular Properties

Compound Nameethyl (1E)-N-[6-cyano-5-(2,3-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidin-7-yl]methanimidate
PubChem CID171353244
Molecular FormulaC21H22N4O6
Molecular Weight426.43 g/mol
Exact Mass426.15
IUPAC Nameethyl (1E)-N-[6-cyano-5-(2,3-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidin-7-yl]methanimidate
SMILESCCO/C=N/C1=C(C#N)C(c2cccc(OC)c2OC)c2c(n(C)c(=O)n(C)c2=O)O1
InChIInChI=1S/C21H22N4O6/c1-6-30-11-23-18-13(10-22)15(12-8-7-9-14(28-4)17(12)29-5)16-19(26)24(2)21(27)25(3)20(16)31-18/h7-9,11,15H,6H2,1-5H3/b23-11+
InChIKeyUWLOTMRNBWUDKO-FOKLQQMPSA-N
XLogP1.43
TPSA117.07 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1E)-N-[6-cyano-5-(2,3-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidin-7-yl]methanimidate?
The IUPAC name of ethyl (1E)-N-[6-cyano-5-(2,3-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidin-7-yl]methanimidate (CID 171353244) is ethyl (1E)-N-[6-cyano-5-(2,3-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidin-7-yl]methanimidate.
What is the SMILES notation for ethyl (1E)-N-[6-cyano-5-(2,3-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidin-7-yl]methanimidate?
The canonical SMILES for ethyl (1E)-N-[6-cyano-5-(2,3-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidin-7-yl]methanimidate is CCO/C=N/C1=C(C#N)C(c2cccc(OC)c2OC)c2c(n(C)c(=O)n(C)c2=O)O1.
What is the InChIKey of ethyl (1E)-N-[6-cyano-5-(2,3-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidin-7-yl]methanimidate?
The InChIKey is UWLOTMRNBWUDKO-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H22N4O6/c1-6-30-11-23-18-13(10-22)15(12-8-7-9-14(28-4)17(12)29-5)16-19(26)24(2)21(27)25(3)20(16)31-18/h7-9,11,15H,6H2,1-5H3/b23-11+.
What are the key properties of ethyl (1E)-N-[6-cyano-5-(2,3-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidin-7-yl]methanimidate?
ethyl (1E)-N-[6-cyano-5-(2,3-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidin-7-yl]methanimidate has a molecular weight of 426.43 g/mol, XLogP of 1.43, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1E)-N-[6-cyano-5-(2,3-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidin-7-yl]methanimidate is sourced from PubChem (CID 171353244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).