3-(4-bromophenyl)-1-(2-methoxyethyl)-1-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea

C28H29BrN4O4 — CID 42723309

About 3-(4-bromophenyl)-1-(2-methoxyethyl)-1-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea

3-(4-bromophenyl)-1-(2-methoxyethyl)-1-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea (PubChem CID 42723309) has the molecular formula C28H29BrN4O4 and a molecular weight of 565.47 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-(2-methoxyethyl)-1-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-1-(2-methoxyethyl)-1-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea
• PubChem CID: 42723309
• Molecular Formula: C28H29BrN4O4
• Molecular Weight: 565.47 g/mol
• Exact Mass: 564.14
• IUPAC Name: 3-(4-bromophenyl)-1-(2-methoxyethyl)-1-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea
• SMILES: COCCN(C(=O)Nc1ccc(Br)cc1)C(C)c1nc2ccccc2c(=O)n1-c1cc(C)ccc1OC
• InChI: InChI=1S/C28H29BrN4O4/c1-18-9-14-25(37-4)24(17-18)33-26(31-23-8-6-5-7-22(23)27(33)34)19(2)32(15-16-36-3)28(35)30-21-12-10-20(29)11-13-21/h5-14,17,19H,15-16H2,1-4H3,(H,30,35)
• InChIKey: DXFCEEJDDMJFLT-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.47
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-(2-methoxyethyl)-1-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea?

The IUPAC name of 3-(4-bromophenyl)-1-(2-methoxyethyl)-1-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea (CID 42723309) is 3-(4-bromophenyl)-1-(2-methoxyethyl)-1-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea.

What is the SMILES notation for 3-(4-bromophenyl)-1-(2-methoxyethyl)-1-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea?

The canonical SMILES for 3-(4-bromophenyl)-1-(2-methoxyethyl)-1-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea is COCCN(C(=O)Nc1ccc(Br)cc1)C(C)c1nc2ccccc2c(=O)n1-c1cc(C)ccc1OC.

What is the InChIKey of 3-(4-bromophenyl)-1-(2-methoxyethyl)-1-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea?

The InChIKey is DXFCEEJDDMJFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN4O4/c1-18-9-14-25(37-4)24(17-18)33-26(31-23-8-6-5-7-22(23)27(33)34)19(2)32(15-16-36-3)28(35)30-21-12-10-20(29)11-13-21/h5-14,17,19H,15-16H2,1-4H3,(H,30,35).

What are the key properties of 3-(4-bromophenyl)-1-(2-methoxyethyl)-1-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea?

3-(4-bromophenyl)-1-(2-methoxyethyl)-1-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea has a molecular weight of 565.47 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-1-(2-methoxyethyl)-1-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea is sourced from PubChem (CID 42723309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).