2-[3-(2-ethoxyethyl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide

C25H27F3N4O6 — CID 10816188

IUPAC2-[3-(2-ethoxyethyl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
SMILESCCOCCn1c(=O)[nH]c2c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c(-c3ccccc3)cc2c1=O
InChIInChI=1S/C25H27F3N4O6/c1-4-38-11-10-31-22(35)16-12-17(15-8-6-5-7-9-15)32(23(36)20(16)30-24(31)37)13-18(33)29-19(14(2)3)21(34)25(26,27)28/h5-9,12,14,19H,4,10-11,13H2,1-3H3,(H,29,33)(H,30,37)
InChIKeyLTKADXBHDBCMBY-UHFFFAOYSA-N
MW536.51 g/mol
LogP1.83
Rot. Bonds10

About 2-[3-(2-ethoxyethyl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide

2-[3-(2-ethoxyethyl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide (PubChem CID 10816188) has the molecular formula C25H27F3N4O6 and a molecular weight of 536.51 g/mol. Its IUPAC name is 2-[3-(2-ethoxyethyl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide.

Molecular Properties

Compound Name2-[3-(2-ethoxyethyl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
PubChem CID10816188
Molecular FormulaC25H27F3N4O6
Molecular Weight536.51 g/mol
Exact Mass536.19
IUPAC Name2-[3-(2-ethoxyethyl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
SMILESCCOCCn1c(=O)[nH]c2c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c(-c3ccccc3)cc2c1=O
InChIInChI=1S/C25H27F3N4O6/c1-4-38-11-10-31-22(35)16-12-17(15-8-6-5-7-9-15)32(23(36)20(16)30-24(31)37)13-18(33)29-19(14(2)3)21(34)25(26,27)28/h5-9,12,14,19H,4,10-11,13H2,1-3H3,(H,29,33)(H,30,37)
InChIKeyLTKADXBHDBCMBY-UHFFFAOYSA-N
XLogP1.83
TPSA132.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.51
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-(2-ethoxyethyl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-ethoxyethyl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The IUPAC name of 2-[3-(2-ethoxyethyl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide (CID 10816188) is 2-[3-(2-ethoxyethyl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide.
What is the SMILES notation for 2-[3-(2-ethoxyethyl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The canonical SMILES for 2-[3-(2-ethoxyethyl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide is CCOCCn1c(=O)[nH]c2c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c(-c3ccccc3)cc2c1=O.
What is the InChIKey of 2-[3-(2-ethoxyethyl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The InChIKey is LTKADXBHDBCMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O6/c1-4-38-11-10-31-22(35)16-12-17(15-8-6-5-7-9-15)32(23(36)20(16)30-24(31)37)13-18(33)29-19(14(2)3)21(34)25(26,27)28/h5-9,12,14,19H,4,10-11,13H2,1-3H3,(H,29,33)(H,30,37).
What are the key properties of 2-[3-(2-ethoxyethyl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
2-[3-(2-ethoxyethyl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide has a molecular weight of 536.51 g/mol, XLogP of 1.83, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-ethoxyethyl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide is sourced from PubChem (CID 10816188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).