1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methylpropyl)-3-[2-(trifluoromethyl)phenyl]urea

C28H26ClF3N4O2 — CID 42715532

About 1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methylpropyl)-3-[2-(trifluoromethyl)phenyl]urea

1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methylpropyl)-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 42715532) has the molecular formula C28H26ClF3N4O2 and a molecular weight of 542.99 g/mol. Its IUPAC name is 1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methylpropyl)-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methylpropyl)-3-[2-(trifluoromethyl)phenyl]urea
• PubChem CID: 42715532
• Molecular Formula: C28H26ClF3N4O2
• Molecular Weight: 542.99 g/mol
• Exact Mass: 542.17
• IUPAC Name: 1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methylpropyl)-3-[2-(trifluoromethyl)phenyl]urea
• SMILES: CC(C)CN(C(=O)Nc1ccccc1C(F)(F)F)C(C)c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1
• InChI: InChI=1S/C28H26ClF3N4O2/c1-17(2)16-35(27(38)34-24-11-7-5-9-22(24)28(30,31)32)18(3)25-33-23-10-6-4-8-21(23)26(37)36(25)20-14-12-19(29)13-15-20/h4-15,17-18H,16H2,1-3H3,(H,34,38)
• InChIKey: XNJFXBKDRYAPMH-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.99
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methylpropyl)-3-[2-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methylpropyl)-3-[2-(trifluoromethyl)phenyl]urea (CID 42715532) is 1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methylpropyl)-3-[2-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methylpropyl)-3-[2-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methylpropyl)-3-[2-(trifluoromethyl)phenyl]urea is CC(C)CN(C(=O)Nc1ccccc1C(F)(F)F)C(C)c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1.

What is the InChIKey of 1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methylpropyl)-3-[2-(trifluoromethyl)phenyl]urea?

The InChIKey is XNJFXBKDRYAPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N4O2/c1-17(2)16-35(27(38)34-24-11-7-5-9-22(24)28(30,31)32)18(3)25-33-23-10-6-4-8-21(23)26(37)36(25)20-14-12-19(29)13-15-20/h4-15,17-18H,16H2,1-3H3,(H,34,38).

What are the key properties of 1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methylpropyl)-3-[2-(trifluoromethyl)phenyl]urea?

1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methylpropyl)-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 542.99 g/mol, XLogP of 7.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methylpropyl)-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 42715532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).