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

C29H29F3N4O4 — CID 4660417

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

1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 4660417) has the molecular formula C29H29F3N4O4 and a molecular weight of 554.57 g/mol. Its IUPAC name is 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 4660417
• Molecular Formula: C29H29F3N4O4
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.21
• IUPAC Name: 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: CCOc1ccc(-n2c(C(C)N(CCOC)C(=O)Nc3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C29H29F3N4O4/c1-4-40-23-15-13-22(14-16-23)36-26(34-25-8-6-5-7-24(25)27(36)37)19(2)35(17-18-39-3)28(38)33-21-11-9-20(10-12-21)29(30,31)32/h5-16,19H,4,17-18H2,1-3H3,(H,33,38)
• InChIKey: XQNSVVHYOUDQNY-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]urea (CID 4660417) is 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]urea is CCOc1ccc(-n2c(C(C)N(CCOC)C(=O)Nc3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)cc1.

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

The InChIKey is XQNSVVHYOUDQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O4/c1-4-40-23-15-13-22(14-16-23)36-26(34-25-8-6-5-7-24(25)27(36)37)19(2)35(17-18-39-3)28(38)33-21-11-9-20(10-12-21)29(30,31)32/h5-16,19H,4,17-18H2,1-3H3,(H,33,38).

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

1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 554.57 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 4660417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).