2-[3-(2,2-dimethoxyethyl)-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

C25H29F3N4O7 — CID 10506940

About 2-[3-(2,2-dimethoxyethyl)-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-(2,2-dimethoxyethyl)-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 10506940) has the molecular formula C25H29F3N4O7 and a molecular weight of 554.52 g/mol. Its IUPAC name is 2-[3-(2,2-dimethoxyethyl)-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-(2,2-dimethoxyethyl)-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: 10506940
• Molecular Formula: C25H29F3N4O7
• Molecular Weight: 554.52 g/mol
• Exact Mass: 554.20
• IUPAC Name: 2-[3-(2,2-dimethoxyethyl)-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: COC(Cn1c(=O)[nH]c2c(=O)n(CC(=O)NC(C(C)C)C(O)C(F)(F)F)c(-c3ccccc3)cc2c1=O)OC
• InChI: InChI=1S/C25H29F3N4O7/c1-13(2)19(21(34)25(26,27)28)29-17(33)11-31-16(14-8-6-5-7-9-14)10-15-20(23(31)36)30-24(37)32(22(15)35)12-18(38-3)39-4/h5-10,13,18-19,21,34H,11-12H2,1-4H3,(H,29,33)(H,30,37)
• InChIKey: BGIRPYBEVLSWIM-UHFFFAOYSA-N
• XLogP: 1.20
• TPSA: 144.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.52
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-dimethoxyethyl)-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-(2,2-dimethoxyethyl)-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 10506940) is 2-[3-(2,2-dimethoxyethyl)-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-(2,2-dimethoxyethyl)-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-(2,2-dimethoxyethyl)-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 COC(Cn1c(=O)[nH]c2c(=O)n(CC(=O)NC(C(C)C)C(O)C(F)(F)F)c(-c3ccccc3)cc2c1=O)OC.

What is the InChIKey of 2-[3-(2,2-dimethoxyethyl)-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 BGIRPYBEVLSWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O7/c1-13(2)19(21(34)25(26,27)28)29-17(33)11-31-16(14-8-6-5-7-9-14)10-15-20(23(31)36)30-24(37)32(22(15)35)12-18(38-3)39-4/h5-10,13,18-19,21,34H,11-12H2,1-4H3,(H,29,33)(H,30,37).

What are the key properties of 2-[3-(2,2-dimethoxyethyl)-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-(2,2-dimethoxyethyl)-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 554.52 g/mol, XLogP of 1.20, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,2-dimethoxyethyl)-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 10506940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).