diethyl 2-[[6-(diacetylamino)quinazolin-4-yl]iminomethyl]propanedioate

C20H22N4O6 — CID 54571744

IUPACdiethyl 2-[[6-(diacetylamino)quinazolin-4-yl]iminomethyl]propanedioate
SMILESCCOC(=O)C(/C=N/c1ncnc2ccc(N(C(C)=O)C(C)=O)cc12)C(=O)OCC
InChIInChI=1S/C20H22N4O6/c1-5-29-19(27)16(20(28)30-6-2)10-21-18-15-9-14(24(12(3)25)13(4)26)7-8-17(15)22-11-23-18/h7-11,16H,5-6H2,1-4H3/b21-10+
InChIKeyZXTWTOZFVMPRDD-UFFVCSGVSA-N
MW414.42 g/mol
LogP1.97
Rot. Bonds7

About diethyl 2-[[6-(diacetylamino)quinazolin-4-yl]iminomethyl]propanedioate

diethyl 2-[[6-(diacetylamino)quinazolin-4-yl]iminomethyl]propanedioate (PubChem CID 54571744) has the molecular formula C20H22N4O6 and a molecular weight of 414.42 g/mol. Its IUPAC name is diethyl 2-[[6-(diacetylamino)quinazolin-4-yl]iminomethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[6-(diacetylamino)quinazolin-4-yl]iminomethyl]propanedioate
PubChem CID54571744
Molecular FormulaC20H22N4O6
Molecular Weight414.42 g/mol
Exact Mass414.15
IUPAC Namediethyl 2-[[6-(diacetylamino)quinazolin-4-yl]iminomethyl]propanedioate
SMILESCCOC(=O)C(/C=N/c1ncnc2ccc(N(C(C)=O)C(C)=O)cc12)C(=O)OCC
InChIInChI=1S/C20H22N4O6/c1-5-29-19(27)16(20(28)30-6-2)10-21-18-15-9-14(24(12(3)25)13(4)26)7-8-17(15)22-11-23-18/h7-11,16H,5-6H2,1-4H3/b21-10+
InChIKeyZXTWTOZFVMPRDD-UFFVCSGVSA-N
XLogP1.97
TPSA128.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze diethyl 2-[[6-(diacetylamino)quinazolin-4-yl]iminomethyl]propanedioate 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 diethyl 2-[[6-(diacetylamino)quinazolin-4-yl]iminomethyl]propanedioate?
The IUPAC name of diethyl 2-[[6-(diacetylamino)quinazolin-4-yl]iminomethyl]propanedioate (CID 54571744) is diethyl 2-[[6-(diacetylamino)quinazolin-4-yl]iminomethyl]propanedioate.
What is the SMILES notation for diethyl 2-[[6-(diacetylamino)quinazolin-4-yl]iminomethyl]propanedioate?
The canonical SMILES for diethyl 2-[[6-(diacetylamino)quinazolin-4-yl]iminomethyl]propanedioate is CCOC(=O)C(/C=N/c1ncnc2ccc(N(C(C)=O)C(C)=O)cc12)C(=O)OCC.
What is the InChIKey of diethyl 2-[[6-(diacetylamino)quinazolin-4-yl]iminomethyl]propanedioate?
The InChIKey is ZXTWTOZFVMPRDD-UFFVCSGVSA-N. The full InChI is InChI=1S/C20H22N4O6/c1-5-29-19(27)16(20(28)30-6-2)10-21-18-15-9-14(24(12(3)25)13(4)26)7-8-17(15)22-11-23-18/h7-11,16H,5-6H2,1-4H3/b21-10+.
What are the key properties of diethyl 2-[[6-(diacetylamino)quinazolin-4-yl]iminomethyl]propanedioate?
diethyl 2-[[6-(diacetylamino)quinazolin-4-yl]iminomethyl]propanedioate has a molecular weight of 414.42 g/mol, XLogP of 1.97, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[6-(diacetylamino)quinazolin-4-yl]iminomethyl]propanedioate is sourced from PubChem (CID 54571744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).