4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]butanamide

C26H32BrN5O4 — CID 75196755

About 4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]butanamide

4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]butanamide (PubChem CID 75196755) has the molecular formula C26H32BrN5O4 and a molecular weight of 558.48 g/mol. Its IUPAC name is 4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]butanamide.

Molecular Properties

• Compound Name: 4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]butanamide
• PubChem CID: 75196755
• Molecular Formula: C26H32BrN5O4
• Molecular Weight: 558.48 g/mol
• Exact Mass: 557.16
• IUPAC Name: 4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]butanamide
• SMILES: COc1ccc(N2CCN(CCCNC(=O)CCCN3C(=O)N=C4C=CC(Br)=CC4C3=O)CC2)cc1
• InChI: InChI=1S/C26H32BrN5O4/c1-36-21-8-6-20(7-9-21)31-16-14-30(15-17-31)12-3-11-28-24(33)4-2-13-32-25(34)22-18-19(27)5-10-23(22)29-26(32)35/h5-10,18,22H,2-4,11-17H2,1H3,(H,28,33)
• InChIKey: VJZGJMMLCHAKST-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 94.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.48
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]butanamide?

The IUPAC name of 4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]butanamide (CID 75196755) is 4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]butanamide.

What is the SMILES notation for 4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]butanamide?

The canonical SMILES for 4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]butanamide is COc1ccc(N2CCN(CCCNC(=O)CCCN3C(=O)N=C4C=CC(Br)=CC4C3=O)CC2)cc1.

What is the InChIKey of 4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]butanamide?

The InChIKey is VJZGJMMLCHAKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrN5O4/c1-36-21-8-6-20(7-9-21)31-16-14-30(15-17-31)12-3-11-28-24(33)4-2-13-32-25(34)22-18-19(27)5-10-23(22)29-26(32)35/h5-10,18,22H,2-4,11-17H2,1H3,(H,28,33).

What are the key properties of 4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]butanamide?

4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]butanamide has a molecular weight of 558.48 g/mol, XLogP of 2.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]butanamide is sourced from PubChem (CID 75196755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).