3-(2,4-difluorophenyl)-1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea

C31H34F2N4O2 — CID 42721888

About 3-(2,4-difluorophenyl)-1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea

3-(2,4-difluorophenyl)-1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea (PubChem CID 42721888) has the molecular formula C31H34F2N4O2 and a molecular weight of 532.64 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea.

Molecular Properties

• Compound Name: 3-(2,4-difluorophenyl)-1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea
• PubChem CID: 42721888
• Molecular Formula: C31H34F2N4O2
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.26
• IUPAC Name: 3-(2,4-difluorophenyl)-1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea
• SMILES: CCCCCCN(C(=O)Nc1ccc(F)cc1F)C(C)c1nc2ccccc2c(=O)n1-c1ccc(CC)cc1
• InChI: InChI=1S/C31H34F2N4O2/c1-4-6-7-10-19-36(31(39)35-28-18-15-23(32)20-26(28)33)21(3)29-34-27-12-9-8-11-25(27)30(38)37(29)24-16-13-22(5-2)14-17-24/h8-9,11-18,20-21H,4-7,10,19H2,1-3H3,(H,35,39)
• InChIKey: RYJBKDHVBZVQLF-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea?

The IUPAC name of 3-(2,4-difluorophenyl)-1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea (CID 42721888) is 3-(2,4-difluorophenyl)-1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea.

What is the SMILES notation for 3-(2,4-difluorophenyl)-1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea?

The canonical SMILES for 3-(2,4-difluorophenyl)-1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea is CCCCCCN(C(=O)Nc1ccc(F)cc1F)C(C)c1nc2ccccc2c(=O)n1-c1ccc(CC)cc1.

What is the InChIKey of 3-(2,4-difluorophenyl)-1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea?

The InChIKey is RYJBKDHVBZVQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N4O2/c1-4-6-7-10-19-36(31(39)35-28-18-15-23(32)20-26(28)33)21(3)29-34-27-12-9-8-11-25(27)30(38)37(29)24-16-13-22(5-2)14-17-24/h8-9,11-18,20-21H,4-7,10,19H2,1-3H3,(H,35,39).

What are the key properties of 3-(2,4-difluorophenyl)-1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea?

3-(2,4-difluorophenyl)-1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea has a molecular weight of 532.64 g/mol, XLogP of 7.40, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-difluorophenyl)-1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea is sourced from PubChem (CID 42721888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).