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

C27H23BrClFN4O4 — CID 46247660

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

4-[1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-chlorophenyl)methyl]butanamide (PubChem CID 46247660) has the molecular formula C27H23BrClFN4O4 and a molecular weight of 601.86 g/mol. Its IUPAC name is 4-[1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-chlorophenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-[1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-chlorophenyl)methyl]butanamide
• PubChem CID: 46247660
• Molecular Formula: C27H23BrClFN4O4
• Molecular Weight: 601.86 g/mol
• Exact Mass: 600.06
• IUPAC Name: 4-[1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-chlorophenyl)methyl]butanamide
• SMILES: O=C(CCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(Br)cc2F)c1=O)NCc1ccccc1Cl
• InChI: InChI=1S/C27H23BrClFN4O4/c28-18-11-12-22(21(30)14-18)32-25(36)16-34-23-9-4-2-7-19(23)26(37)33(27(34)38)13-5-10-24(35)31-15-17-6-1-3-8-20(17)29/h1-4,6-9,11-12,14H,5,10,13,15-16H2,(H,31,35)(H,32,36)
• InChIKey: BQFPLZSGTAEIMW-UHFFFAOYSA-N
• XLogP: 4.45
• 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	601.86
LogP ≤ 5	4.45
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-[(2-chlorophenyl)methyl]butanamide?

The IUPAC name of 4-[1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-chlorophenyl)methyl]butanamide (CID 46247660) is 4-[1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-chlorophenyl)methyl]butanamide.

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

The canonical SMILES for 4-[1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-chlorophenyl)methyl]butanamide is O=C(CCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(Br)cc2F)c1=O)NCc1ccccc1Cl.

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

The InChIKey is BQFPLZSGTAEIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrClFN4O4/c28-18-11-12-22(21(30)14-18)32-25(36)16-34-23-9-4-2-7-19(23)26(37)33(27(34)38)13-5-10-24(35)31-15-17-6-1-3-8-20(17)29/h1-4,6-9,11-12,14H,5,10,13,15-16H2,(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-[(2-chlorophenyl)methyl]butanamide?

4-[1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-chlorophenyl)methyl]butanamide has a molecular weight of 601.86 g/mol, XLogP of 4.45, 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-[(2-chlorophenyl)methyl]butanamide is sourced from PubChem (CID 46247660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).