4-bromo-N-(furan-2-ylmethyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]benzamide

C25H24BrN3O4 — CID 42713352

About 4-bromo-N-(furan-2-ylmethyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]benzamide

4-bromo-N-(furan-2-ylmethyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]benzamide (PubChem CID 42713352) has the molecular formula C25H24BrN3O4 and a molecular weight of 510.39 g/mol. Its IUPAC name is 4-bromo-N-(furan-2-ylmethyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-(furan-2-ylmethyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
• PubChem CID: 42713352
• Molecular Formula: C25H24BrN3O4
• Molecular Weight: 510.39 g/mol
• Exact Mass: 509.10
• IUPAC Name: 4-bromo-N-(furan-2-ylmethyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
• SMILES: COCCn1c(C(C)N(Cc2ccco2)C(=O)c2ccc(Br)cc2)nc2ccccc2c1=O
• InChI: InChI=1S/C25H24BrN3O4/c1-17(23-27-22-8-4-3-7-21(22)25(31)28(23)13-15-32-2)29(16-20-6-5-14-33-20)24(30)18-9-11-19(26)12-10-18/h3-12,14,17H,13,15-16H2,1-2H3
• InChIKey: PLLYWABEFLBAHT-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 77.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.39
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(furan-2-ylmethyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]benzamide?

The IUPAC name of 4-bromo-N-(furan-2-ylmethyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]benzamide (CID 42713352) is 4-bromo-N-(furan-2-ylmethyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]benzamide.

What is the SMILES notation for 4-bromo-N-(furan-2-ylmethyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]benzamide?

The canonical SMILES for 4-bromo-N-(furan-2-ylmethyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]benzamide is COCCn1c(C(C)N(Cc2ccco2)C(=O)c2ccc(Br)cc2)nc2ccccc2c1=O.

What is the InChIKey of 4-bromo-N-(furan-2-ylmethyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]benzamide?

The InChIKey is PLLYWABEFLBAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O4/c1-17(23-27-22-8-4-3-7-21(22)25(31)28(23)13-15-32-2)29(16-20-6-5-14-33-20)24(30)18-9-11-19(26)12-10-18/h3-12,14,17H,13,15-16H2,1-2H3.

What are the key properties of 4-bromo-N-(furan-2-ylmethyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]benzamide?

4-bromo-N-(furan-2-ylmethyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]benzamide has a molecular weight of 510.39 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-(furan-2-ylmethyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]benzamide is sourced from PubChem (CID 42713352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).