1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexyl-3-(4-methoxyphenyl)urea

C31H35BrN4O3 — CID 42719566

About 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexyl-3-(4-methoxyphenyl)urea

1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexyl-3-(4-methoxyphenyl)urea (PubChem CID 42719566) has the molecular formula C31H35BrN4O3 and a molecular weight of 591.55 g/mol. Its IUPAC name is 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexyl-3-(4-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexyl-3-(4-methoxyphenyl)urea
• PubChem CID: 42719566
• Molecular Formula: C31H35BrN4O3
• Molecular Weight: 591.55 g/mol
• Exact Mass: 590.19
• IUPAC Name: 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexyl-3-(4-methoxyphenyl)urea
• SMILES: CCCCCCN(C(=O)Nc1ccc(OC)cc1)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1
• InChI: InChI=1S/C31H35BrN4O3/c1-4-6-7-10-21-35(31(38)33-23-15-19-25(39-3)20-16-23)28(5-2)29-34-27-12-9-8-11-26(27)30(37)36(29)24-17-13-22(32)14-18-24/h8-9,11-20,28H,4-7,10,21H2,1-3H3,(H,33,38)
• InChIKey: KHPICVLROOLYMZ-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.55
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexyl-3-(4-methoxyphenyl)urea?

The IUPAC name of 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexyl-3-(4-methoxyphenyl)urea (CID 42719566) is 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexyl-3-(4-methoxyphenyl)urea.

What is the SMILES notation for 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexyl-3-(4-methoxyphenyl)urea?

The canonical SMILES for 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexyl-3-(4-methoxyphenyl)urea is CCCCCCN(C(=O)Nc1ccc(OC)cc1)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1.

What is the InChIKey of 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexyl-3-(4-methoxyphenyl)urea?

The InChIKey is KHPICVLROOLYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35BrN4O3/c1-4-6-7-10-21-35(31(38)33-23-15-19-25(39-3)20-16-23)28(5-2)29-34-27-12-9-8-11-26(27)30(37)36(29)24-17-13-22(32)14-18-24/h8-9,11-20,28H,4-7,10,21H2,1-3H3,(H,33,38).

What are the key properties of 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexyl-3-(4-methoxyphenyl)urea?

1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexyl-3-(4-methoxyphenyl)urea has a molecular weight of 591.55 g/mol, XLogP of 7.72, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexyl-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 42719566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).