2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione

C22H24N4O5 — CID 11553614

About 2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione

2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione (PubChem CID 11553614) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

• Compound Name: 2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione
• PubChem CID: 11553614
• Molecular Formula: C22H24N4O5
• Molecular Weight: 424.46 g/mol
• Exact Mass: 424.17
• IUPAC Name: 2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione
• SMILES: COCCOc1cc2ncnc(NC3=CC(=O)C(N4CCCC4)=CC3=O)c2cc1OC
• InChI: InChI=1S/C22H24N4O5/c1-29-7-8-31-21-11-15-14(9-20(21)30-2)22(24-13-23-15)25-16-10-19(28)17(12-18(16)27)26-5-3-4-6-26/h9-13H,3-8H2,1-2H3,(H,23,24,25)
• InChIKey: MEDSDHSCNNERBR-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 102.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.46
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione?

The IUPAC name of 2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione (CID 11553614) is 2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for 2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione?

The canonical SMILES for 2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione is COCCOc1cc2ncnc(NC3=CC(=O)C(N4CCCC4)=CC3=O)c2cc1OC.

What is the InChIKey of 2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione?

The InChIKey is MEDSDHSCNNERBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-29-7-8-31-21-11-15-14(9-20(21)30-2)22(24-13-23-15)25-16-10-19(28)17(12-18(16)27)26-5-3-4-6-26/h9-13H,3-8H2,1-2H3,(H,23,24,25).

What are the key properties of 2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione?

2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 424.46 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11553614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).