3-(2,3-dichlorophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methoxypropyl)urea

C24H28Cl2N4O4 — CID 42728617

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

3-(2,3-dichlorophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methoxypropyl)urea (PubChem CID 42728617) has the molecular formula C24H28Cl2N4O4 and a molecular weight of 507.42 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methoxypropyl)urea.

Molecular Properties

• Compound Name: 3-(2,3-dichlorophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methoxypropyl)urea
• PubChem CID: 42728617
• Molecular Formula: C24H28Cl2N4O4
• Molecular Weight: 507.42 g/mol
• Exact Mass: 506.15
• IUPAC Name: 3-(2,3-dichlorophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methoxypropyl)urea
• SMILES: COCCCN(C(=O)Nc1cccc(Cl)c1Cl)C(C)c1nc2ccccc2c(=O)n1CCOC
• InChI: InChI=1S/C24H28Cl2N4O4/c1-16(22-27-19-10-5-4-8-17(19)23(31)30(22)13-15-34-3)29(12-7-14-33-2)24(32)28-20-11-6-9-18(25)21(20)26/h4-6,8-11,16H,7,12-15H2,1-3H3,(H,28,32)
• InChIKey: MSBIICMWUQXZQK-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.42
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(2,3-dichlorophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methoxypropyl)urea (CID 42728617) is 3-(2,3-dichlorophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methoxypropyl)urea.

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

The canonical SMILES for 3-(2,3-dichlorophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methoxypropyl)urea is COCCCN(C(=O)Nc1cccc(Cl)c1Cl)C(C)c1nc2ccccc2c(=O)n1CCOC.

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

The InChIKey is MSBIICMWUQXZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N4O4/c1-16(22-27-19-10-5-4-8-17(19)23(31)30(22)13-15-34-3)29(12-7-14-33-2)24(32)28-20-11-6-9-18(25)21(20)26/h4-6,8-11,16H,7,12-15H2,1-3H3,(H,28,32).

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

3-(2,3-dichlorophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methoxypropyl)urea has a molecular weight of 507.42 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-dichlorophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methoxypropyl)urea is sourced from PubChem (CID 42728617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).