1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-fluorophenyl)-1-(3-methoxypropyl)urea

C29H31FN4O3 — CID 42728881

About 1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-fluorophenyl)-1-(3-methoxypropyl)urea

1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-fluorophenyl)-1-(3-methoxypropyl)urea (PubChem CID 42728881) has the molecular formula C29H31FN4O3 and a molecular weight of 502.59 g/mol. Its IUPAC name is 1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-fluorophenyl)-1-(3-methoxypropyl)urea.

Molecular Properties

• Compound Name: 1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-fluorophenyl)-1-(3-methoxypropyl)urea
• PubChem CID: 42728881
• Molecular Formula: C29H31FN4O3
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.24
• IUPAC Name: 1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-fluorophenyl)-1-(3-methoxypropyl)urea
• SMILES: COCCCN(C(=O)Nc1cccc(F)c1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1C
• InChI: InChI=1S/C29H31FN4O3/c1-19-13-14-26(20(2)17-19)34-27(32-25-12-6-5-11-24(25)28(34)35)21(3)33(15-8-16-37-4)29(36)31-23-10-7-9-22(30)18-23/h5-7,9-14,17-18,21H,8,15-16H2,1-4H3,(H,31,36)
• InChIKey: YFOQIEADCAKQDS-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-fluorophenyl)-1-(3-methoxypropyl)urea?

The IUPAC name of 1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-fluorophenyl)-1-(3-methoxypropyl)urea (CID 42728881) is 1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-fluorophenyl)-1-(3-methoxypropyl)urea.

What is the SMILES notation for 1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-fluorophenyl)-1-(3-methoxypropyl)urea?

The canonical SMILES for 1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-fluorophenyl)-1-(3-methoxypropyl)urea is COCCCN(C(=O)Nc1cccc(F)c1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1C.

What is the InChIKey of 1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-fluorophenyl)-1-(3-methoxypropyl)urea?

The InChIKey is YFOQIEADCAKQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O3/c1-19-13-14-26(20(2)17-19)34-27(32-25-12-6-5-11-24(25)28(34)35)21(3)33(15-8-16-37-4)29(36)31-23-10-7-9-22(30)18-23/h5-7,9-14,17-18,21H,8,15-16H2,1-4H3,(H,31,36).

What are the key properties of 1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-fluorophenyl)-1-(3-methoxypropyl)urea?

1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-fluorophenyl)-1-(3-methoxypropyl)urea has a molecular weight of 502.59 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-fluorophenyl)-1-(3-methoxypropyl)urea is sourced from PubChem (CID 42728881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).