1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea

C31H33F3N4O2 — CID 4008835

About 1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea

1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 4008835) has the molecular formula C31H33F3N4O2 and a molecular weight of 550.63 g/mol. Its IUPAC name is 1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea
• PubChem CID: 4008835
• Molecular Formula: C31H33F3N4O2
• Molecular Weight: 550.63 g/mol
• Exact Mass: 550.26
• IUPAC Name: 1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea
• SMILES: Cc1ccc(C)c(-n2c(C(C)N(CCC(C)C)C(=O)Nc3ccccc3C(F)(F)F)nc3ccccc3c2=O)c1
• InChI: InChI=1S/C31H33F3N4O2/c1-19(2)16-17-37(30(40)36-26-13-9-7-11-24(26)31(32,33)34)22(5)28-35-25-12-8-6-10-23(25)29(39)38(28)27-18-20(3)14-15-21(27)4/h6-15,18-19,22H,16-17H2,1-5H3,(H,36,40)
• InChIKey: YJOLQQOYYFAEPU-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.63
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea (CID 4008835) is 1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea is Cc1ccc(C)c(-n2c(C(C)N(CCC(C)C)C(=O)Nc3ccccc3C(F)(F)F)nc3ccccc3c2=O)c1.

What is the InChIKey of 1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea?

The InChIKey is YJOLQQOYYFAEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4O2/c1-19(2)16-17-37(30(40)36-26-13-9-7-11-24(26)31(32,33)34)22(5)28-35-25-12-8-6-10-23(25)29(39)38(28)27-18-20(3)14-15-21(27)4/h6-15,18-19,22H,16-17H2,1-5H3,(H,36,40).

What are the key properties of 1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea?

1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 550.63 g/mol, XLogP of 7.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 4008835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).