1-(2-chlorophenyl)-3-[3-[[4-(2-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]urea

C31H26Cl2N4O2 — CID 3188341

About 1-(2-chlorophenyl)-3-[3-[[4-(2-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]urea

1-(2-chlorophenyl)-3-[3-[[4-(2-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]urea (PubChem CID 3188341) has the molecular formula C31H26Cl2N4O2 and a molecular weight of 557.48 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[3-[[4-(2-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]urea.

Molecular Properties

• Compound Name: 1-(2-chlorophenyl)-3-[3-[[4-(2-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]urea
• PubChem CID: 3188341
• Molecular Formula: C31H26Cl2N4O2
• Molecular Weight: 557.48 g/mol
• Exact Mass: 556.14
• IUPAC Name: 1-(2-chlorophenyl)-3-[3-[[4-(2-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]urea
• SMILES: CCCc1nc2ccc(NC(=O)Nc3ccccc3Cl)cc2c(=O)n1Cc1ccc(-c2ccccc2Cl)cc1
• InChI: InChI=1S/C31H26Cl2N4O2/c1-2-7-29-35-27-17-16-22(34-31(39)36-28-11-6-5-10-26(28)33)18-24(27)30(38)37(29)19-20-12-14-21(15-13-20)23-8-3-4-9-25(23)32/h3-6,8-18H,2,7,19H2,1H3,(H2,34,36,39)
• InChIKey: DWSRXYMPBIJUDA-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.48
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[3-[[4-(2-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]urea?

The IUPAC name of 1-(2-chlorophenyl)-3-[3-[[4-(2-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]urea (CID 3188341) is 1-(2-chlorophenyl)-3-[3-[[4-(2-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]urea.

What is the SMILES notation for 1-(2-chlorophenyl)-3-[3-[[4-(2-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]urea?

The canonical SMILES for 1-(2-chlorophenyl)-3-[3-[[4-(2-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]urea is CCCc1nc2ccc(NC(=O)Nc3ccccc3Cl)cc2c(=O)n1Cc1ccc(-c2ccccc2Cl)cc1.

What is the InChIKey of 1-(2-chlorophenyl)-3-[3-[[4-(2-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]urea?

The InChIKey is DWSRXYMPBIJUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2N4O2/c1-2-7-29-35-27-17-16-22(34-31(39)36-28-11-6-5-10-26(28)33)18-24(27)30(38)37(29)19-20-12-14-21(15-13-20)23-8-3-4-9-25(23)32/h3-6,8-18H,2,7,19H2,1H3,(H2,34,36,39).

What are the key properties of 1-(2-chlorophenyl)-3-[3-[[4-(2-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]urea?

1-(2-chlorophenyl)-3-[3-[[4-(2-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]urea has a molecular weight of 557.48 g/mol, XLogP of 8.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chlorophenyl)-3-[3-[[4-(2-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]urea is sourced from PubChem (CID 3188341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).