3-[3-[[1-(2-hydroxyethoxymethyl)-2,4-dioxopyrimidin-5-yl]methyl]phenoxy]benzonitrile

C21H19N3O5 — CID 10408249

IUPAC3-[3-[[1-(2-hydroxyethoxymethyl)-2,4-dioxopyrimidin-5-yl]methyl]phenoxy]benzonitrile
SMILESN#Cc1cccc(Oc2cccc(Cc3cn(COCCO)c(=O)[nH]c3=O)c2)c1
InChIInChI=1S/C21H19N3O5/c22-12-16-4-2-6-19(11-16)29-18-5-1-3-15(10-18)9-17-13-24(14-28-8-7-25)21(27)23-20(17)26/h1-6,10-11,13,25H,7-9,14H2,(H,23,26,27)
InChIKeyKRDUVQQONWLGAK-UHFFFAOYSA-N
MW393.40 g/mol
LogP1.76
Rot. Bonds8

About 3-[3-[[1-(2-hydroxyethoxymethyl)-2,4-dioxopyrimidin-5-yl]methyl]phenoxy]benzonitrile

3-[3-[[1-(2-hydroxyethoxymethyl)-2,4-dioxopyrimidin-5-yl]methyl]phenoxy]benzonitrile (PubChem CID 10408249) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is 3-[3-[[1-(2-hydroxyethoxymethyl)-2,4-dioxopyrimidin-5-yl]methyl]phenoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-[[1-(2-hydroxyethoxymethyl)-2,4-dioxopyrimidin-5-yl]methyl]phenoxy]benzonitrile
PubChem CID10408249
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name3-[3-[[1-(2-hydroxyethoxymethyl)-2,4-dioxopyrimidin-5-yl]methyl]phenoxy]benzonitrile
SMILESN#Cc1cccc(Oc2cccc(Cc3cn(COCCO)c(=O)[nH]c3=O)c2)c1
InChIInChI=1S/C21H19N3O5/c22-12-16-4-2-6-19(11-16)29-18-5-1-3-15(10-18)9-17-13-24(14-28-8-7-25)21(27)23-20(17)26/h1-6,10-11,13,25H,7-9,14H2,(H,23,26,27)
InChIKeyKRDUVQQONWLGAK-UHFFFAOYSA-N
XLogP1.76
TPSA117.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-(2-hydroxyethoxymethyl)-2,4-dioxopyrimidin-5-yl]methyl]phenoxy]benzonitrile?
The IUPAC name of 3-[3-[[1-(2-hydroxyethoxymethyl)-2,4-dioxopyrimidin-5-yl]methyl]phenoxy]benzonitrile (CID 10408249) is 3-[3-[[1-(2-hydroxyethoxymethyl)-2,4-dioxopyrimidin-5-yl]methyl]phenoxy]benzonitrile.
What is the SMILES notation for 3-[3-[[1-(2-hydroxyethoxymethyl)-2,4-dioxopyrimidin-5-yl]methyl]phenoxy]benzonitrile?
The canonical SMILES for 3-[3-[[1-(2-hydroxyethoxymethyl)-2,4-dioxopyrimidin-5-yl]methyl]phenoxy]benzonitrile is N#Cc1cccc(Oc2cccc(Cc3cn(COCCO)c(=O)[nH]c3=O)c2)c1.
What is the InChIKey of 3-[3-[[1-(2-hydroxyethoxymethyl)-2,4-dioxopyrimidin-5-yl]methyl]phenoxy]benzonitrile?
The InChIKey is KRDUVQQONWLGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c22-12-16-4-2-6-19(11-16)29-18-5-1-3-15(10-18)9-17-13-24(14-28-8-7-25)21(27)23-20(17)26/h1-6,10-11,13,25H,7-9,14H2,(H,23,26,27).
What are the key properties of 3-[3-[[1-(2-hydroxyethoxymethyl)-2,4-dioxopyrimidin-5-yl]methyl]phenoxy]benzonitrile?
3-[3-[[1-(2-hydroxyethoxymethyl)-2,4-dioxopyrimidin-5-yl]methyl]phenoxy]benzonitrile has a molecular weight of 393.40 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-(2-hydroxyethoxymethyl)-2,4-dioxopyrimidin-5-yl]methyl]phenoxy]benzonitrile is sourced from PubChem (CID 10408249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).