3-(3-bromophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-1-pentylurea

C25H31BrN4O3 — CID 42717799

About 3-(3-bromophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-1-pentylurea

3-(3-bromophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-1-pentylurea (PubChem CID 42717799) has the molecular formula C25H31BrN4O3 and a molecular weight of 515.45 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-1-pentylurea.

Molecular Properties

• Compound Name: 3-(3-bromophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-1-pentylurea
• PubChem CID: 42717799
• Molecular Formula: C25H31BrN4O3
• Molecular Weight: 515.45 g/mol
• Exact Mass: 514.16
• IUPAC Name: 3-(3-bromophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-1-pentylurea
• SMILES: CCCCCN(C(=O)Nc1cccc(Br)c1)C(C)c1nc2ccccc2c(=O)n1CCOC
• InChI: InChI=1S/C25H31BrN4O3/c1-4-5-8-14-29(25(32)27-20-11-9-10-19(26)17-20)18(2)23-28-22-13-7-6-12-21(22)24(31)30(23)15-16-33-3/h6-7,9-13,17-18H,4-5,8,14-16H2,1-3H3,(H,27,32)
• InChIKey: AJJXQZPLFPGELC-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.45
LogP ≤ 5	5.59
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 3-(3-bromophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-1-pentylurea?

The IUPAC name of 3-(3-bromophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-1-pentylurea (CID 42717799) is 3-(3-bromophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-1-pentylurea.

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

The canonical SMILES for 3-(3-bromophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-1-pentylurea is CCCCCN(C(=O)Nc1cccc(Br)c1)C(C)c1nc2ccccc2c(=O)n1CCOC.

What is the InChIKey of 3-(3-bromophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-1-pentylurea?

The InChIKey is AJJXQZPLFPGELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN4O3/c1-4-5-8-14-29(25(32)27-20-11-9-10-19(26)17-20)18(2)23-28-22-13-7-6-12-21(22)24(31)30(23)15-16-33-3/h6-7,9-13,17-18H,4-5,8,14-16H2,1-3H3,(H,27,32).

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

3-(3-bromophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-1-pentylurea has a molecular weight of 515.45 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-1-pentylurea is sourced from PubChem (CID 42717799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).