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

C29H29F3N4O3 — CID 42718726

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

1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-propyl-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 42718726) has the molecular formula C29H29F3N4O3 and a molecular weight of 538.57 g/mol. Its IUPAC name is 1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-propyl-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-propyl-3-[2-(trifluoromethyl)phenyl]urea
• PubChem CID: 42718726
• Molecular Formula: C29H29F3N4O3
• Molecular Weight: 538.57 g/mol
• Exact Mass: 538.22
• IUPAC Name: 1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-propyl-3-[2-(trifluoromethyl)phenyl]urea
• SMILES: CCCN(C(=O)Nc1ccccc1C(F)(F)F)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(OC)cc1
• InChI: InChI=1S/C29H29F3N4O3/c1-4-18-35(28(38)34-24-13-9-7-11-22(24)29(30,31)32)25(5-2)26-33-23-12-8-6-10-21(23)27(37)36(26)19-14-16-20(39-3)17-15-19/h6-17,25H,4-5,18H2,1-3H3,(H,34,38)
• InChIKey: VSXRDMZXEOECIC-UHFFFAOYSA-N
• XLogP: 6.81
• 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	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-propyl-3-[2-(trifluoromethyl)phenyl]urea (CID 42718726) is 1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-propyl-3-[2-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-propyl-3-[2-(trifluoromethyl)phenyl]urea is CCCN(C(=O)Nc1ccccc1C(F)(F)F)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(OC)cc1.

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

The InChIKey is VSXRDMZXEOECIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O3/c1-4-18-35(28(38)34-24-13-9-7-11-22(24)29(30,31)32)25(5-2)26-33-23-12-8-6-10-21(23)27(37)36(26)19-14-16-20(39-3)17-15-19/h6-17,25H,4-5,18H2,1-3H3,(H,34,38).

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

1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-propyl-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 538.57 g/mol, XLogP of 6.81, 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-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-propyl-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 42718726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).