1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,3-dichlorophenyl)-1-hexylurea

C29H29BrCl2N4O2 — CID 4538880

About 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,3-dichlorophenyl)-1-hexylurea

1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,3-dichlorophenyl)-1-hexylurea (PubChem CID 4538880) has the molecular formula C29H29BrCl2N4O2 and a molecular weight of 616.39 g/mol. Its IUPAC name is 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,3-dichlorophenyl)-1-hexylurea.

Molecular Properties

• Compound Name: 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,3-dichlorophenyl)-1-hexylurea
• PubChem CID: 4538880
• Molecular Formula: C29H29BrCl2N4O2
• Molecular Weight: 616.39 g/mol
• Exact Mass: 614.09
• IUPAC Name: 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,3-dichlorophenyl)-1-hexylurea
• SMILES: CCCCCCN(C(=O)Nc1cccc(Cl)c1Cl)C(C)c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1
• InChI: InChI=1S/C29H29BrCl2N4O2/c1-3-4-5-8-18-35(29(38)34-25-13-9-11-23(31)26(25)32)19(2)27-33-24-12-7-6-10-22(24)28(37)36(27)21-16-14-20(30)15-17-21/h6-7,9-17,19H,3-5,8,18H2,1-2H3,(H,34,38)
• InChIKey: CAZRCCKQUOTAJD-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.39
LogP ≤ 5	8.63
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 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,3-dichlorophenyl)-1-hexylurea?

The IUPAC name of 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,3-dichlorophenyl)-1-hexylurea (CID 4538880) is 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,3-dichlorophenyl)-1-hexylurea.

What is the SMILES notation for 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,3-dichlorophenyl)-1-hexylurea?

The canonical SMILES for 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,3-dichlorophenyl)-1-hexylurea is CCCCCCN(C(=O)Nc1cccc(Cl)c1Cl)C(C)c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1.

What is the InChIKey of 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,3-dichlorophenyl)-1-hexylurea?

The InChIKey is CAZRCCKQUOTAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrCl2N4O2/c1-3-4-5-8-18-35(29(38)34-25-13-9-11-23(31)26(25)32)19(2)27-33-24-12-7-6-10-22(24)28(37)36(27)21-16-14-20(30)15-17-21/h6-7,9-17,19H,3-5,8,18H2,1-2H3,(H,34,38).

What are the key properties of 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,3-dichlorophenyl)-1-hexylurea?

1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,3-dichlorophenyl)-1-hexylurea has a molecular weight of 616.39 g/mol, XLogP of 8.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,3-dichlorophenyl)-1-hexylurea is sourced from PubChem (CID 4538880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).