3-(4-bromophenyl)-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexylurea

C30H31BrClFN4O2 — CID 42657652

About 3-(4-bromophenyl)-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexylurea

3-(4-bromophenyl)-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexylurea (PubChem CID 42657652) has the molecular formula C30H31BrClFN4O2 and a molecular weight of 613.96 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexylurea.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexylurea
• PubChem CID: 42657652
• Molecular Formula: C30H31BrClFN4O2
• Molecular Weight: 613.96 g/mol
• Exact Mass: 612.13
• IUPAC Name: 3-(4-bromophenyl)-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexylurea
• SMILES: CCCCCCN(C(=O)Nc1ccc(Br)cc1)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C30H31BrClFN4O2/c1-3-5-6-9-18-36(30(39)34-21-14-12-20(31)13-15-21)27(4-2)28-35-26-11-8-7-10-23(26)29(38)37(28)22-16-17-25(33)24(32)19-22/h7-8,10-17,19,27H,3-6,9,18H2,1-2H3,(H,34,39)
• InChIKey: IQDOMXASRJOPPC-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.96
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexylurea?

The IUPAC name of 3-(4-bromophenyl)-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexylurea (CID 42657652) is 3-(4-bromophenyl)-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexylurea.

What is the SMILES notation for 3-(4-bromophenyl)-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexylurea?

The canonical SMILES for 3-(4-bromophenyl)-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexylurea is CCCCCCN(C(=O)Nc1ccc(Br)cc1)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1.

What is the InChIKey of 3-(4-bromophenyl)-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexylurea?

The InChIKey is IQDOMXASRJOPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrClFN4O2/c1-3-5-6-9-18-36(30(39)34-21-14-12-20(31)13-15-21)27(4-2)28-35-26-11-8-7-10-23(26)29(38)37(28)22-16-17-25(33)24(32)19-22/h7-8,10-17,19,27H,3-6,9,18H2,1-2H3,(H,34,39).

What are the key properties of 3-(4-bromophenyl)-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexylurea?

3-(4-bromophenyl)-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexylurea has a molecular weight of 613.96 g/mol, XLogP of 8.51, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexylurea is sourced from PubChem (CID 42657652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).