4-[1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide

C28H26BrFN4O4 — CID 46247817

About 4-[1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide

4-[1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide (PubChem CID 46247817) has the molecular formula C28H26BrFN4O4 and a molecular weight of 581.44 g/mol. Its IUPAC name is 4-[1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-[1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
• PubChem CID: 46247817
• Molecular Formula: C28H26BrFN4O4
• Molecular Weight: 581.44 g/mol
• Exact Mass: 580.11
• IUPAC Name: 4-[1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
• SMILES: Cc1ccc(CNC(=O)CCCn2c(=O)c3ccccc3n(CC(=O)Nc3ccc(Br)cc3F)c2=O)cc1
• InChI: InChI=1S/C28H26BrFN4O4/c1-18-8-10-19(11-9-18)16-31-25(35)7-4-14-33-27(37)21-5-2-3-6-24(21)34(28(33)38)17-26(36)32-23-13-12-20(29)15-22(23)30/h2-3,5-6,8-13,15H,4,7,14,16-17H2,1H3,(H,31,35)(H,32,36)
• InChIKey: YRGDGMXDHVRDDD-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 102.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.44
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide?

The IUPAC name of 4-[1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide (CID 46247817) is 4-[1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide.

What is the SMILES notation for 4-[1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide?

The canonical SMILES for 4-[1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide is Cc1ccc(CNC(=O)CCCn2c(=O)c3ccccc3n(CC(=O)Nc3ccc(Br)cc3F)c2=O)cc1.

What is the InChIKey of 4-[1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide?

The InChIKey is YRGDGMXDHVRDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrFN4O4/c1-18-8-10-19(11-9-18)16-31-25(35)7-4-14-33-27(37)21-5-2-3-6-24(21)34(28(33)38)17-26(36)32-23-13-12-20(29)15-22(23)30/h2-3,5-6,8-13,15H,4,7,14,16-17H2,1H3,(H,31,35)(H,32,36).

What are the key properties of 4-[1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide?

4-[1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide has a molecular weight of 581.44 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide is sourced from PubChem (CID 46247817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).