2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide

C23H20N6O3 — CID 128962883

IUPAC2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide
SMILESO=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3C12)NCCNc1ncccn1
InChIInChI=1S/C23H20N6O3/c30-19(24-12-13-27-23-25-10-5-11-26-23)14-28-20-15-6-1-2-7-16(15)22(32)29(20)18-9-4-3-8-17(18)21(28)31/h1-11,20H,12-14H2,(H,24,30)(H,25,26,27)
InChIKeyCLEDHVSISTYIDI-UHFFFAOYSA-N
MW428.45 g/mol
LogP1.82
Rot. Bonds6

About 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide

2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide (PubChem CID 128962883) has the molecular formula C23H20N6O3 and a molecular weight of 428.45 g/mol. Its IUPAC name is 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide
PubChem CID128962883
Molecular FormulaC23H20N6O3
Molecular Weight428.45 g/mol
Exact Mass428.16
IUPAC Name2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide
SMILESO=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3C12)NCCNc1ncccn1
InChIInChI=1S/C23H20N6O3/c30-19(24-12-13-27-23-25-10-5-11-26-23)14-28-20-15-6-1-2-7-16(15)22(32)29(20)18-9-4-3-8-17(18)21(28)31/h1-11,20H,12-14H2,(H,24,30)(H,25,26,27)
InChIKeyCLEDHVSISTYIDI-UHFFFAOYSA-N
XLogP1.82
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide?
The IUPAC name of 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide (CID 128962883) is 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide.
What is the SMILES notation for 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide?
The canonical SMILES for 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide is O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3C12)NCCNc1ncccn1.
What is the InChIKey of 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide?
The InChIKey is CLEDHVSISTYIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O3/c30-19(24-12-13-27-23-25-10-5-11-26-23)14-28-20-15-6-1-2-7-16(15)22(32)29(20)18-9-4-3-8-17(18)21(28)31/h1-11,20H,12-14H2,(H,24,30)(H,25,26,27).
What are the key properties of 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide?
2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide has a molecular weight of 428.45 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide is sourced from PubChem (CID 128962883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).