4-(5-benzyl-2-pyrimidin-2-yloxyphenyl)-2,4-dioxobutanoic acid

C21H16N2O5 — CID 22613155

IUPAC4-(5-benzyl-2-pyrimidin-2-yloxyphenyl)-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1cc(Cc2ccccc2)ccc1Oc1ncccn1
InChIInChI=1S/C21H16N2O5/c24-17(13-18(25)20(26)27)16-12-15(11-14-5-2-1-3-6-14)7-8-19(16)28-21-22-9-4-10-23-21/h1-10,12H,11,13H2,(H,26,27)
InChIKeyQNRRDAMSPMWQQK-UHFFFAOYSA-N
MW376.37 g/mol
LogP3.09
Rot. Bonds8

About 4-(5-benzyl-2-pyrimidin-2-yloxyphenyl)-2,4-dioxobutanoic acid

4-(5-benzyl-2-pyrimidin-2-yloxyphenyl)-2,4-dioxobutanoic acid (PubChem CID 22613155) has the molecular formula C21H16N2O5 and a molecular weight of 376.37 g/mol. Its IUPAC name is 4-(5-benzyl-2-pyrimidin-2-yloxyphenyl)-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-(5-benzyl-2-pyrimidin-2-yloxyphenyl)-2,4-dioxobutanoic acid
PubChem CID22613155
Molecular FormulaC21H16N2O5
Molecular Weight376.37 g/mol
Exact Mass376.11
IUPAC Name4-(5-benzyl-2-pyrimidin-2-yloxyphenyl)-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1cc(Cc2ccccc2)ccc1Oc1ncccn1
InChIInChI=1S/C21H16N2O5/c24-17(13-18(25)20(26)27)16-12-15(11-14-5-2-1-3-6-14)7-8-19(16)28-21-22-9-4-10-23-21/h1-10,12H,11,13H2,(H,26,27)
InChIKeyQNRRDAMSPMWQQK-UHFFFAOYSA-N
XLogP3.09
TPSA106.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-benzyl-2-pyrimidin-2-yloxyphenyl)-2,4-dioxobutanoic acid?
The IUPAC name of 4-(5-benzyl-2-pyrimidin-2-yloxyphenyl)-2,4-dioxobutanoic acid (CID 22613155) is 4-(5-benzyl-2-pyrimidin-2-yloxyphenyl)-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-(5-benzyl-2-pyrimidin-2-yloxyphenyl)-2,4-dioxobutanoic acid?
The canonical SMILES for 4-(5-benzyl-2-pyrimidin-2-yloxyphenyl)-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)c1cc(Cc2ccccc2)ccc1Oc1ncccn1.
What is the InChIKey of 4-(5-benzyl-2-pyrimidin-2-yloxyphenyl)-2,4-dioxobutanoic acid?
The InChIKey is QNRRDAMSPMWQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5/c24-17(13-18(25)20(26)27)16-12-15(11-14-5-2-1-3-6-14)7-8-19(16)28-21-22-9-4-10-23-21/h1-10,12H,11,13H2,(H,26,27).
What are the key properties of 4-(5-benzyl-2-pyrimidin-2-yloxyphenyl)-2,4-dioxobutanoic acid?
4-(5-benzyl-2-pyrimidin-2-yloxyphenyl)-2,4-dioxobutanoic acid has a molecular weight of 376.37 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzyl-2-pyrimidin-2-yloxyphenyl)-2,4-dioxobutanoic acid is sourced from PubChem (CID 22613155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).