3-(2-bromophenyl)-1-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)urea

C27H26BrClN4O3 — CID 4041071

About 3-(2-bromophenyl)-1-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)urea

3-(2-bromophenyl)-1-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)urea (PubChem CID 4041071) has the molecular formula C27H26BrClN4O3 and a molecular weight of 569.89 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)urea.

Molecular Properties

• Compound Name: 3-(2-bromophenyl)-1-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)urea
• PubChem CID: 4041071
• Molecular Formula: C27H26BrClN4O3
• Molecular Weight: 569.89 g/mol
• Exact Mass: 568.09
• IUPAC Name: 3-(2-bromophenyl)-1-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)urea
• SMILES: COCCN(C(=O)Nc1ccccc1Br)C(C)c1nc2cc(Cl)ccc2c(=O)n1-c1ccc(C)cc1
• InChI: InChI=1S/C27H26BrClN4O3/c1-17-8-11-20(12-9-17)33-25(30-24-16-19(29)10-13-21(24)26(33)34)18(2)32(14-15-36-3)27(35)31-23-7-5-4-6-22(23)28/h4-13,16,18H,14-15H2,1-3H3,(H,31,35)
• InChIKey: OPECCJDAVODASX-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.89
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)urea?

The IUPAC name of 3-(2-bromophenyl)-1-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)urea (CID 4041071) is 3-(2-bromophenyl)-1-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)urea.

What is the SMILES notation for 3-(2-bromophenyl)-1-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)urea?

The canonical SMILES for 3-(2-bromophenyl)-1-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)urea is COCCN(C(=O)Nc1ccccc1Br)C(C)c1nc2cc(Cl)ccc2c(=O)n1-c1ccc(C)cc1.

What is the InChIKey of 3-(2-bromophenyl)-1-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)urea?

The InChIKey is OPECCJDAVODASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrClN4O3/c1-17-8-11-20(12-9-17)33-25(30-24-16-19(29)10-13-21(24)26(33)34)18(2)32(14-15-36-3)27(35)31-23-7-5-4-6-22(23)28/h4-13,16,18H,14-15H2,1-3H3,(H,31,35).

What are the key properties of 3-(2-bromophenyl)-1-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)urea?

3-(2-bromophenyl)-1-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)urea has a molecular weight of 569.89 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-bromophenyl)-1-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)urea is sourced from PubChem (CID 4041071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).