3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-[3-(2-methoxyethoxy)phenoxy]benzonitrile

C22H21N3O6 — CID 56925899

IUPAC3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-[3-(2-methoxyethoxy)phenoxy]benzonitrile
SMILESCOCCOc1cccc(Oc2ccc(C#N)cc2OCCn2ccc(=O)[nH]c2=O)c1
InChIInChI=1S/C22H21N3O6/c1-28-11-12-29-17-3-2-4-18(14-17)31-19-6-5-16(15-23)13-20(19)30-10-9-25-8-7-21(26)24-22(25)27/h2-8,13-14H,9-12H2,1H3,(H,24,26,27)
InChIKeyVZLGYCVNGYJMRD-UHFFFAOYSA-N
MW423.43 g/mol
LogP2.30
Rot. Bonds10

About 3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-[3-(2-methoxyethoxy)phenoxy]benzonitrile

3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-[3-(2-methoxyethoxy)phenoxy]benzonitrile (PubChem CID 56925899) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is 3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-[3-(2-methoxyethoxy)phenoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-[3-(2-methoxyethoxy)phenoxy]benzonitrile
PubChem CID56925899
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Name3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-[3-(2-methoxyethoxy)phenoxy]benzonitrile
SMILESCOCCOc1cccc(Oc2ccc(C#N)cc2OCCn2ccc(=O)[nH]c2=O)c1
InChIInChI=1S/C22H21N3O6/c1-28-11-12-29-17-3-2-4-18(14-17)31-19-6-5-16(15-23)13-20(19)30-10-9-25-8-7-21(26)24-22(25)27/h2-8,13-14H,9-12H2,1H3,(H,24,26,27)
InChIKeyVZLGYCVNGYJMRD-UHFFFAOYSA-N
XLogP2.30
TPSA115.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(3-chloro-5-cyanophenoxy)-4-fluorosulfonyloxyphenoxy]ethyl]-2,4-dioxopyrimidine
CID 162645729
3-amino-4-[2-(2-oxo-1-pyridinyl)ethoxy]benzonitrile
CID 82896590
1-[2-(2-benzyl-4-methoxyphenoxy)ethyl]pyrimidine-2,4-dione
CID 42648007
3-[(2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
CID 43120908
4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]-3-methoxybenzonitrile;ethane
CID 142544647
3-chloro-5-[4-chloro-2-[2-(5-chloro-2,4-dioxopyrimidin-1-yl)ethoxy]phenoxy]benzonitrile
CID 46869120
3-[2-(5-bromo-4-methoxy-2-oxo-1-pyridinyl)ethoxy]benzonitrile
CID 75453441
3-[3-[(2,4-dioxopyrimidin-1-yl)methyl]benzoyl]benzonitrile
CID 132967067
1-[5-(4-aminophenoxy)pentyl]pyrimidine-2,4-dione
CID 71722725
2-(2-chlorophenoxy)-3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]-5-fluorobenzonitrile
CID 71592790
1-[2-[2-(2-methylindolizin-8-yl)oxyphenoxy]ethyl]pyrimidine-2,4-dione
CID 73291905
1-[2-[2-(1H-indol-4-yloxy)phenoxy]ethyl]pyrimidine-2,4-dione
CID 73294586

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-[3-(2-methoxyethoxy)phenoxy]benzonitrile?
The IUPAC name of 3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-[3-(2-methoxyethoxy)phenoxy]benzonitrile (CID 56925899) is 3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-[3-(2-methoxyethoxy)phenoxy]benzonitrile.
What is the SMILES notation for 3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-[3-(2-methoxyethoxy)phenoxy]benzonitrile?
The canonical SMILES for 3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-[3-(2-methoxyethoxy)phenoxy]benzonitrile is COCCOc1cccc(Oc2ccc(C#N)cc2OCCn2ccc(=O)[nH]c2=O)c1.
What is the InChIKey of 3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-[3-(2-methoxyethoxy)phenoxy]benzonitrile?
The InChIKey is VZLGYCVNGYJMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-28-11-12-29-17-3-2-4-18(14-17)31-19-6-5-16(15-23)13-20(19)30-10-9-25-8-7-21(26)24-22(25)27/h2-8,13-14H,9-12H2,1H3,(H,24,26,27).
What are the key properties of 3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-[3-(2-methoxyethoxy)phenoxy]benzonitrile?
3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-[3-(2-methoxyethoxy)phenoxy]benzonitrile has a molecular weight of 423.43 g/mol, XLogP of 2.30, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-[3-(2-methoxyethoxy)phenoxy]benzonitrile is sourced from PubChem (CID 56925899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).