4-(2-chloroquinazolin-4-yl)piperazine-2,6-dione

C12H9ClN4O2 — CID 66063785

IUPAC4-(2-chloroquinazolin-4-yl)piperazine-2,6-dione
SMILESO=C1CN(c2nc(Cl)nc3ccccc23)CC(=O)N1
InChIInChI=1S/C12H9ClN4O2/c13-12-14-8-4-2-1-3-7(8)11(16-12)17-5-9(18)15-10(19)6-17/h1-4H,5-6H2,(H,15,18,19)
InChIKeyRUCGVZLADVAQPW-UHFFFAOYSA-N
MW276.68 g/mol
LogP0.75
Rot. Bonds1

About 4-(2-chloroquinazolin-4-yl)piperazine-2,6-dione

4-(2-chloroquinazolin-4-yl)piperazine-2,6-dione (PubChem CID 66063785) has the molecular formula C12H9ClN4O2 and a molecular weight of 276.68 g/mol. Its IUPAC name is 4-(2-chloroquinazolin-4-yl)piperazine-2,6-dione.

Molecular Properties

Compound Name4-(2-chloroquinazolin-4-yl)piperazine-2,6-dione
PubChem CID66063785
Molecular FormulaC12H9ClN4O2
Molecular Weight276.68 g/mol
Exact Mass276.04
IUPAC Name4-(2-chloroquinazolin-4-yl)piperazine-2,6-dione
SMILESO=C1CN(c2nc(Cl)nc3ccccc23)CC(=O)N1
InChIInChI=1S/C12H9ClN4O2/c13-12-14-8-4-2-1-3-7(8)11(16-12)17-5-9(18)15-10(19)6-17/h1-4H,5-6H2,(H,15,18,19)
InChIKeyRUCGVZLADVAQPW-UHFFFAOYSA-N
XLogP0.75
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.68
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroquinazolin-4-yl)piperazine-2,6-dione?
The IUPAC name of 4-(2-chloroquinazolin-4-yl)piperazine-2,6-dione (CID 66063785) is 4-(2-chloroquinazolin-4-yl)piperazine-2,6-dione.
What is the SMILES notation for 4-(2-chloroquinazolin-4-yl)piperazine-2,6-dione?
The canonical SMILES for 4-(2-chloroquinazolin-4-yl)piperazine-2,6-dione is O=C1CN(c2nc(Cl)nc3ccccc23)CC(=O)N1.
What is the InChIKey of 4-(2-chloroquinazolin-4-yl)piperazine-2,6-dione?
The InChIKey is RUCGVZLADVAQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O2/c13-12-14-8-4-2-1-3-7(8)11(16-12)17-5-9(18)15-10(19)6-17/h1-4H,5-6H2,(H,15,18,19).
What are the key properties of 4-(2-chloroquinazolin-4-yl)piperazine-2,6-dione?
4-(2-chloroquinazolin-4-yl)piperazine-2,6-dione has a molecular weight of 276.68 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroquinazolin-4-yl)piperazine-2,6-dione is sourced from PubChem (CID 66063785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).