1-[[3-[4-(cyclopropylamino)-2-phenylquinazolin-6-yl]phenyl]methyl]pyrrolidine-2,5-dione

C28H24N4O2 — CID 57435052

About 1-[[3-[4-(cyclopropylamino)-2-phenylquinazolin-6-yl]phenyl]methyl]pyrrolidine-2,5-dione

1-[[3-[4-(cyclopropylamino)-2-phenylquinazolin-6-yl]phenyl]methyl]pyrrolidine-2,5-dione (PubChem CID 57435052) has the molecular formula C28H24N4O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 1-[[3-[4-(cyclopropylamino)-2-phenylquinazolin-6-yl]phenyl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[[3-[4-(cyclopropylamino)-2-phenylquinazolin-6-yl]phenyl]methyl]pyrrolidine-2,5-dione
• PubChem CID: 57435052
• Molecular Formula: C28H24N4O2
• Molecular Weight: 448.53 g/mol
• Exact Mass: 448.19
• IUPAC Name: 1-[[3-[4-(cyclopropylamino)-2-phenylquinazolin-6-yl]phenyl]methyl]pyrrolidine-2,5-dione
• SMILES: O=C1CCC(=O)N1Cc1cccc(-c2ccc3nc(-c4ccccc4)nc(NC4CC4)c3c2)c1
• InChI: InChI=1S/C28H24N4O2/c33-25-13-14-26(34)32(25)17-18-5-4-8-20(15-18)21-9-12-24-23(16-21)28(29-22-10-11-22)31-27(30-24)19-6-2-1-3-7-19/h1-9,12,15-16,22H,10-11,13-14,17H2,(H,29,30,31)
• InChIKey: KXNPGDKHBIPFIV-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.53
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-(cyclopropylamino)-2-phenylquinazolin-6-yl]phenyl]methyl]pyrrolidine-2,5-dione?

The IUPAC name of 1-[[3-[4-(cyclopropylamino)-2-phenylquinazolin-6-yl]phenyl]methyl]pyrrolidine-2,5-dione (CID 57435052) is 1-[[3-[4-(cyclopropylamino)-2-phenylquinazolin-6-yl]phenyl]methyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-[[3-[4-(cyclopropylamino)-2-phenylquinazolin-6-yl]phenyl]methyl]pyrrolidine-2,5-dione?

The canonical SMILES for 1-[[3-[4-(cyclopropylamino)-2-phenylquinazolin-6-yl]phenyl]methyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1Cc1cccc(-c2ccc3nc(-c4ccccc4)nc(NC4CC4)c3c2)c1.

What is the InChIKey of 1-[[3-[4-(cyclopropylamino)-2-phenylquinazolin-6-yl]phenyl]methyl]pyrrolidine-2,5-dione?

The InChIKey is KXNPGDKHBIPFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2/c33-25-13-14-26(34)32(25)17-18-5-4-8-20(15-18)21-9-12-24-23(16-21)28(29-22-10-11-22)31-27(30-24)19-6-2-1-3-7-19/h1-9,12,15-16,22H,10-11,13-14,17H2,(H,29,30,31).

What are the key properties of 1-[[3-[4-(cyclopropylamino)-2-phenylquinazolin-6-yl]phenyl]methyl]pyrrolidine-2,5-dione?

1-[[3-[4-(cyclopropylamino)-2-phenylquinazolin-6-yl]phenyl]methyl]pyrrolidine-2,5-dione has a molecular weight of 448.53 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[4-(cyclopropylamino)-2-phenylquinazolin-6-yl]phenyl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 57435052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).