1-benzyl-1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,3-dichlorophenyl)urea

C31H25BrCl2N4O2 — CID 3893628

About 1-benzyl-1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,3-dichlorophenyl)urea

1-benzyl-1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,3-dichlorophenyl)urea (PubChem CID 3893628) has the molecular formula C31H25BrCl2N4O2 and a molecular weight of 636.38 g/mol. Its IUPAC name is 1-benzyl-1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,3-dichlorophenyl)urea.

Molecular Properties

• Compound Name: 1-benzyl-1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,3-dichlorophenyl)urea
• PubChem CID: 3893628
• Molecular Formula: C31H25BrCl2N4O2
• Molecular Weight: 636.38 g/mol
• Exact Mass: 634.05
• IUPAC Name: 1-benzyl-1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,3-dichlorophenyl)urea
• SMILES: CCC(c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)N(Cc1ccccc1)C(=O)Nc1cccc(Cl)c1Cl
• InChI: InChI=1S/C31H25BrCl2N4O2/c1-2-27(29-35-25-13-7-6-11-23(25)30(39)38(29)22-17-15-21(32)16-18-22)37(19-20-9-4-3-5-10-20)31(40)36-26-14-8-12-24(33)28(26)34/h3-18,27H,2,19H2,1H3,(H,36,40)
• InChIKey: IJQKCNSYCYBKAD-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.38
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,3-dichlorophenyl)urea?

The IUPAC name of 1-benzyl-1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,3-dichlorophenyl)urea (CID 3893628) is 1-benzyl-1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,3-dichlorophenyl)urea.

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

The canonical SMILES for 1-benzyl-1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,3-dichlorophenyl)urea is CCC(c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)N(Cc1ccccc1)C(=O)Nc1cccc(Cl)c1Cl.

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

The InChIKey is IJQKCNSYCYBKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25BrCl2N4O2/c1-2-27(29-35-25-13-7-6-11-23(25)30(39)38(29)22-17-15-21(32)16-18-22)37(19-20-9-4-3-5-10-20)31(40)36-26-14-8-12-24(33)28(26)34/h3-18,27H,2,19H2,1H3,(H,36,40).

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

1-benzyl-1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,3-dichlorophenyl)urea has a molecular weight of 636.38 g/mol, XLogP of 8.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,3-dichlorophenyl)urea is sourced from PubChem (CID 3893628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).