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

C29H29F3N4O3 — CID 4002237

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

1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 4002237) has the molecular formula C29H29F3N4O3 and a molecular weight of 538.57 g/mol. Its IUPAC name is 1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)-3-[2-(trifluoromethyl)phenyl]urea
• PubChem CID: 4002237
• Molecular Formula: C29H29F3N4O3
• Molecular Weight: 538.57 g/mol
• Exact Mass: 538.22
• IUPAC Name: 1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)-3-[2-(trifluoromethyl)phenyl]urea
• SMILES: CCc1ccc(-n2c(C(C)N(CCOC)C(=O)Nc3ccccc3C(F)(F)F)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C29H29F3N4O3/c1-4-20-13-15-21(16-14-20)36-26(33-24-11-7-5-9-22(24)27(36)37)19(2)35(17-18-39-3)28(38)34-25-12-8-6-10-23(25)29(30,31)32/h5-16,19H,4,17-18H2,1-3H3,(H,34,38)
• InChIKey: LUSPALCEXVCECC-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.57
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)-3-[2-(trifluoromethyl)phenyl]urea (CID 4002237) is 1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)-3-[2-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)-3-[2-(trifluoromethyl)phenyl]urea is CCc1ccc(-n2c(C(C)N(CCOC)C(=O)Nc3ccccc3C(F)(F)F)nc3ccccc3c2=O)cc1.

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

The InChIKey is LUSPALCEXVCECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O3/c1-4-20-13-15-21(16-14-20)36-26(33-24-11-7-5-9-22(24)27(36)37)19(2)35(17-18-39-3)28(38)34-25-12-8-6-10-23(25)29(30,31)32/h5-16,19H,4,17-18H2,1-3H3,(H,34,38).

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

1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 538.57 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 4002237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).