1-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-1-ethyl-3-[2-(trifluoromethyl)phenyl]urea

C21H20ClF3N4O2 — CID 42713030

About 1-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-1-ethyl-3-[2-(trifluoromethyl)phenyl]urea

1-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-1-ethyl-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 42713030) has the molecular formula C21H20ClF3N4O2 and a molecular weight of 452.86 g/mol. Its IUPAC name is 1-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-1-ethyl-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-1-ethyl-3-[2-(trifluoromethyl)phenyl]urea
• PubChem CID: 42713030
• Molecular Formula: C21H20ClF3N4O2
• Molecular Weight: 452.86 g/mol
• Exact Mass: 452.12
• IUPAC Name: 1-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-1-ethyl-3-[2-(trifluoromethyl)phenyl]urea
• SMILES: CCN(C(=O)Nc1ccccc1C(F)(F)F)C(C)c1nc2cc(Cl)ccc2c(=O)n1C
• InChI: InChI=1S/C21H20ClF3N4O2/c1-4-29(20(31)27-16-8-6-5-7-15(16)21(23,24)25)12(2)18-26-17-11-13(22)9-10-14(17)19(30)28(18)3/h5-12H,4H2,1-3H3,(H,27,31)
• InChIKey: CNFGMJNGJQUPED-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.86
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-1-ethyl-3-[2-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-1-ethyl-3-[2-(trifluoromethyl)phenyl]urea (CID 42713030) is 1-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-1-ethyl-3-[2-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-1-ethyl-3-[2-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-1-ethyl-3-[2-(trifluoromethyl)phenyl]urea is CCN(C(=O)Nc1ccccc1C(F)(F)F)C(C)c1nc2cc(Cl)ccc2c(=O)n1C.

What is the InChIKey of 1-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-1-ethyl-3-[2-(trifluoromethyl)phenyl]urea?

The InChIKey is CNFGMJNGJQUPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O2/c1-4-29(20(31)27-16-8-6-5-7-15(16)21(23,24)25)12(2)18-26-17-11-13(22)9-10-14(17)19(30)28(18)3/h5-12H,4H2,1-3H3,(H,27,31).

What are the key properties of 1-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-1-ethyl-3-[2-(trifluoromethyl)phenyl]urea?

1-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-1-ethyl-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 452.86 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-1-ethyl-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 42713030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).