2-[4-[1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide

C29H29FN4O4 — CID 50762496

About 2-[4-[1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide

2-[4-[1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide (PubChem CID 50762496) has the molecular formula C29H29FN4O4 and a molecular weight of 516.57 g/mol. Its IUPAC name is 2-[4-[1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide
• PubChem CID: 50762496
• Molecular Formula: C29H29FN4O4
• Molecular Weight: 516.57 g/mol
• Exact Mass: 516.22
• IUPAC Name: 2-[4-[1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide
• SMILES: CC(C)CNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NCc3ccc(F)cc3)c2=O)cc1
• InChI: InChI=1S/C29H29FN4O4/c1-19(2)16-31-26(35)15-20-9-13-23(14-10-20)34-28(37)24-5-3-4-6-25(24)33(29(34)38)18-27(36)32-17-21-7-11-22(30)12-8-21/h3-14,19H,15-18H2,1-2H3,(H,31,35)(H,32,36)
• InChIKey: KMLFDQFZEFKXGD-UHFFFAOYSA-N
• XLogP: 2.92
• 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	516.57
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide?

The IUPAC name of 2-[4-[1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide (CID 50762496) is 2-[4-[1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide.

What is the SMILES notation for 2-[4-[1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide?

The canonical SMILES for 2-[4-[1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide is CC(C)CNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NCc3ccc(F)cc3)c2=O)cc1.

What is the InChIKey of 2-[4-[1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide?

The InChIKey is KMLFDQFZEFKXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O4/c1-19(2)16-31-26(35)15-20-9-13-23(14-10-20)34-28(37)24-5-3-4-6-25(24)33(29(34)38)18-27(36)32-17-21-7-11-22(30)12-8-21/h3-14,19H,15-18H2,1-2H3,(H,31,35)(H,32,36).

What are the key properties of 2-[4-[1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide?

2-[4-[1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide has a molecular weight of 516.57 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 50762496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).