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

C27H25F3N4O2 — CID 4288509

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

1-ethyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 4288509) has the molecular formula C27H25F3N4O2 and a molecular weight of 494.52 g/mol. Its IUPAC name is 1-ethyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
• PubChem CID: 4288509
• Molecular Formula: C27H25F3N4O2
• Molecular Weight: 494.52 g/mol
• Exact Mass: 494.19
• IUPAC Name: 1-ethyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
• SMILES: CCN(C(=O)Nc1ccccc1C(F)(F)F)C(C)c1nc2ccccc2c(=O)n1-c1cccc(C)c1
• InChI: InChI=1S/C27H25F3N4O2/c1-4-33(26(36)32-23-15-8-6-13-21(23)27(28,29)30)18(3)24-31-22-14-7-5-12-20(22)25(35)34(24)19-11-9-10-17(2)16-19/h5-16,18H,4H2,1-3H3,(H,32,36)
• InChIKey: HZDMHLISXAMPLS-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.52
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 4288509) is 1-ethyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-ethyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea is CCN(C(=O)Nc1ccccc1C(F)(F)F)C(C)c1nc2ccccc2c(=O)n1-c1cccc(C)c1.

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

The InChIKey is HZDMHLISXAMPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O2/c1-4-33(26(36)32-23-15-8-6-13-21(23)27(28,29)30)18(3)24-31-22-14-7-5-12-20(22)25(35)34(24)19-11-9-10-17(2)16-19/h5-16,18H,4H2,1-3H3,(H,32,36).

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

1-ethyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 494.52 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 4288509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).