1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]urea

C31H33F3N4O3 — CID 3432185

About 1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]urea

1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 3432185) has the molecular formula C31H33F3N4O3 and a molecular weight of 566.62 g/mol. Its IUPAC name is 1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 3432185
• Molecular Formula: C31H33F3N4O3
• Molecular Weight: 566.62 g/mol
• Exact Mass: 566.25
• IUPAC Name: 1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: CCC(c1nc2ccccc2c(=O)n1-c1ccccc1OC)N(CCC(C)C)C(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C31H33F3N4O3/c1-5-25(37(18-17-20(2)3)30(40)35-22-12-10-11-21(19-22)31(32,33)34)28-36-24-14-7-6-13-23(24)29(39)38(28)26-15-8-9-16-27(26)41-4/h6-16,19-20,25H,5,17-18H2,1-4H3,(H,35,40)
• InChIKey: KQNGWKMCMVZSLH-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.62
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]urea (CID 3432185) is 1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]urea is CCC(c1nc2ccccc2c(=O)n1-c1ccccc1OC)N(CCC(C)C)C(=O)Nc1cccc(C(F)(F)F)c1.

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

The InChIKey is KQNGWKMCMVZSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4O3/c1-5-25(37(18-17-20(2)3)30(40)35-22-12-10-11-21(19-22)31(32,33)34)28-36-24-14-7-6-13-23(24)29(39)38(28)26-15-8-9-16-27(26)41-4/h6-16,19-20,25H,5,17-18H2,1-4H3,(H,35,40).

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

1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 566.62 g/mol, XLogP of 7.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 3432185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).