2-(1,3-dioxoisoindol-2-yl)-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide

C21H14N6O4 — CID 46262642

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
SMILESO=C(CN1C(=O)c2ccccc2C1=O)Nc1nc2nc(-c3ccccc3)cc(=O)n2[nH]1
InChIInChI=1S/C21H14N6O4/c28-16(11-26-18(30)13-8-4-5-9-14(13)19(26)31)23-20-24-21-22-15(10-17(29)27(21)25-20)12-6-2-1-3-7-12/h1-10H,11H2,(H2,22,23,24,25,28)
InChIKeyXCQFLVNQOJXYDY-UHFFFAOYSA-N
MW414.38 g/mol
LogP1.32
Rot. Bonds4

About 2-(1,3-dioxoisoindol-2-yl)-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide

2-(1,3-dioxoisoindol-2-yl)-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide (PubChem CID 46262642) has the molecular formula C21H14N6O4 and a molecular weight of 414.38 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
PubChem CID46262642
Molecular FormulaC21H14N6O4
Molecular Weight414.38 g/mol
Exact Mass414.11
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
SMILESO=C(CN1C(=O)c2ccccc2C1=O)Nc1nc2nc(-c3ccccc3)cc(=O)n2[nH]1
InChIInChI=1S/C21H14N6O4/c28-16(11-26-18(30)13-8-4-5-9-14(13)19(26)31)23-20-24-21-22-15(10-17(29)27(21)25-20)12-6-2-1-3-7-12/h1-10H,11H2,(H2,22,23,24,25,28)
InChIKeyXCQFLVNQOJXYDY-UHFFFAOYSA-N
XLogP1.32
TPSA129.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide (CID 46262642) is 2-(1,3-dioxoisoindol-2-yl)-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide is O=C(CN1C(=O)c2ccccc2C1=O)Nc1nc2nc(-c3ccccc3)cc(=O)n2[nH]1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide?
The InChIKey is XCQFLVNQOJXYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N6O4/c28-16(11-26-18(30)13-8-4-5-9-14(13)19(26)31)23-20-24-21-22-15(10-17(29)27(21)25-20)12-6-2-1-3-7-12/h1-10H,11H2,(H2,22,23,24,25,28).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide?
2-(1,3-dioxoisoindol-2-yl)-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide has a molecular weight of 414.38 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide is sourced from PubChem (CID 46262642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).