1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,4-difluorophenyl)-1-ethylurea

C26H23ClF2N4O2 — CID 42715791

About 1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,4-difluorophenyl)-1-ethylurea

1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,4-difluorophenyl)-1-ethylurea (PubChem CID 42715791) has the molecular formula C26H23ClF2N4O2 and a molecular weight of 496.95 g/mol. Its IUPAC name is 1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,4-difluorophenyl)-1-ethylurea.

Molecular Properties

• Compound Name: 1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,4-difluorophenyl)-1-ethylurea
• PubChem CID: 42715791
• Molecular Formula: C26H23ClF2N4O2
• Molecular Weight: 496.95 g/mol
• Exact Mass: 496.15
• IUPAC Name: 1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,4-difluorophenyl)-1-ethylurea
• SMILES: CCC(c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)N(CC)C(=O)Nc1ccc(F)cc1F
• InChI: InChI=1S/C26H23ClF2N4O2/c1-3-23(32(4-2)26(35)31-22-14-11-17(28)15-20(22)29)24-30-21-8-6-5-7-19(21)25(34)33(24)18-12-9-16(27)10-13-18/h5-15,23H,3-4H2,1-2H3,(H,31,35)
• InChIKey: BORAJCOIQHKLPW-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.95
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,4-difluorophenyl)-1-ethylurea?

The IUPAC name of 1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,4-difluorophenyl)-1-ethylurea (CID 42715791) is 1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,4-difluorophenyl)-1-ethylurea.

What is the SMILES notation for 1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,4-difluorophenyl)-1-ethylurea?

The canonical SMILES for 1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,4-difluorophenyl)-1-ethylurea is CCC(c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)N(CC)C(=O)Nc1ccc(F)cc1F.

What is the InChIKey of 1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,4-difluorophenyl)-1-ethylurea?

The InChIKey is BORAJCOIQHKLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF2N4O2/c1-3-23(32(4-2)26(35)31-22-14-11-17(28)15-20(22)29)24-30-21-8-6-5-7-19(21)25(34)33(24)18-12-9-16(27)10-13-18/h5-15,23H,3-4H2,1-2H3,(H,31,35).

What are the key properties of 1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,4-difluorophenyl)-1-ethylurea?

1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,4-difluorophenyl)-1-ethylurea has a molecular weight of 496.95 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,4-difluorophenyl)-1-ethylurea is sourced from PubChem (CID 42715791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).