2-[3-[2-(methylamino)-2-oxoethyl]-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide

C24H26F3N5O6 — CID 11800517

About 2-[3-[2-(methylamino)-2-oxoethyl]-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide

2-[3-[2-(methylamino)-2-oxoethyl]-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide (PubChem CID 11800517) has the molecular formula C24H26F3N5O6 and a molecular weight of 537.50 g/mol. Its IUPAC name is 2-[3-[2-(methylamino)-2-oxoethyl]-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[2-(methylamino)-2-oxoethyl]-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide
• PubChem CID: 11800517
• Molecular Formula: C24H26F3N5O6
• Molecular Weight: 537.50 g/mol
• Exact Mass: 537.18
• IUPAC Name: 2-[3-[2-(methylamino)-2-oxoethyl]-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide
• SMILES: CNC(=O)Cn1c(=O)[nH]c2c(=O)n(CC(=O)NC(C(C)C)C(O)C(F)(F)F)c(-c3ccccc3)cc2c1=O
• InChI: InChI=1S/C24H26F3N5O6/c1-12(2)18(20(35)24(25,26)27)29-17(34)11-31-15(13-7-5-4-6-8-13)9-14-19(22(31)37)30-23(38)32(21(14)36)10-16(33)28-3/h4-9,12,18,20,35H,10-11H2,1-3H3,(H,28,33)(H,29,34)(H,30,38)
• InChIKey: PGUBZAHZWUAAGD-UHFFFAOYSA-N
• XLogP: 0.33
• TPSA: 155.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.50
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(methylamino)-2-oxoethyl]-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide?

The IUPAC name of 2-[3-[2-(methylamino)-2-oxoethyl]-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide (CID 11800517) is 2-[3-[2-(methylamino)-2-oxoethyl]-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide.

What is the SMILES notation for 2-[3-[2-(methylamino)-2-oxoethyl]-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide?

The canonical SMILES for 2-[3-[2-(methylamino)-2-oxoethyl]-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide is CNC(=O)Cn1c(=O)[nH]c2c(=O)n(CC(=O)NC(C(C)C)C(O)C(F)(F)F)c(-c3ccccc3)cc2c1=O.

What is the InChIKey of 2-[3-[2-(methylamino)-2-oxoethyl]-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide?

The InChIKey is PGUBZAHZWUAAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O6/c1-12(2)18(20(35)24(25,26)27)29-17(34)11-31-15(13-7-5-4-6-8-13)9-14-19(22(31)37)30-23(38)32(21(14)36)10-16(33)28-3/h4-9,12,18,20,35H,10-11H2,1-3H3,(H,28,33)(H,29,34)(H,30,38).

What are the key properties of 2-[3-[2-(methylamino)-2-oxoethyl]-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide?

2-[3-[2-(methylamino)-2-oxoethyl]-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide has a molecular weight of 537.50 g/mol, XLogP of 0.33, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(methylamino)-2-oxoethyl]-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide is sourced from PubChem (CID 11800517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).