3-(4-bromophenyl)-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea

C28H29BrN4O2 — CID 42719714

About 3-(4-bromophenyl)-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea

3-(4-bromophenyl)-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea (PubChem CID 42719714) has the molecular formula C28H29BrN4O2 and a molecular weight of 533.47 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
• PubChem CID: 42719714
• Molecular Formula: C28H29BrN4O2
• Molecular Weight: 533.47 g/mol
• Exact Mass: 532.15
• IUPAC Name: 3-(4-bromophenyl)-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
• SMILES: CCCN(C(=O)Nc1ccc(Br)cc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1
• InChI: InChI=1S/C28H29BrN4O2/c1-5-16-32(28(35)30-22-13-11-21(29)12-14-22)20(4)26-31-25-9-7-6-8-24(25)27(34)33(26)23-15-10-18(2)19(3)17-23/h6-15,17,20H,5,16H2,1-4H3,(H,30,35)
• InChIKey: SXUAAUQJAQWVLO-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.47
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea?

The IUPAC name of 3-(4-bromophenyl)-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea (CID 42719714) is 3-(4-bromophenyl)-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea.

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

The canonical SMILES for 3-(4-bromophenyl)-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea is CCCN(C(=O)Nc1ccc(Br)cc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1.

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

The InChIKey is SXUAAUQJAQWVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN4O2/c1-5-16-32(28(35)30-22-13-11-21(29)12-14-22)20(4)26-31-25-9-7-6-8-24(25)27(34)33(26)23-15-10-18(2)19(3)17-23/h6-15,17,20H,5,16H2,1-4H3,(H,30,35).

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

3-(4-bromophenyl)-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea has a molecular weight of 533.47 g/mol, XLogP of 6.77, 6 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-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea is sourced from PubChem (CID 42719714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).