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

C25H27F3N4O7 — CID 10697956

IUPAC2-[3-(2,2-dimethoxyethyl)-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
SMILESCOC(Cn1c(=O)[nH]c2c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c(-c3ccccc3)cc2c1=O)OC
InChIInChI=1S/C25H27F3N4O7/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/h5-10,13,18-19H,11-12H2,1-4H3,(H,29,33)(H,30,37)
InChIKeyPVGSMWXENOSYHZ-UHFFFAOYSA-N
MW552.51 g/mol
LogP1.41
Rot. Bonds10

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-4-methyl-2-oxopentan-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-4-methyl-2-oxopentan-3-yl)acetamide (PubChem CID 10697956) has the molecular formula C25H27F3N4O7 and a molecular weight of 552.51 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-4-methyl-2-oxopentan-3-yl)acetamide.

Molecular Properties

Compound Name2-[3-(2,2-dimethoxyethyl)-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 CID10697956
Molecular FormulaC25H27F3N4O7
Molecular Weight552.51 g/mol
Exact Mass552.18
IUPAC Name2-[3-(2,2-dimethoxyethyl)-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
SMILESCOC(Cn1c(=O)[nH]c2c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c(-c3ccccc3)cc2c1=O)OC
InChIInChI=1S/C25H27F3N4O7/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/h5-10,13,18-19H,11-12H2,1-4H3,(H,29,33)(H,30,37)
InChIKeyPVGSMWXENOSYHZ-UHFFFAOYSA-N
XLogP1.41
TPSA141.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.51
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-4-methyl-2-oxopentan-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-4-methyl-2-oxopentan-3-yl)acetamide (CID 10697956) 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-4-methyl-2-oxopentan-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-4-methyl-2-oxopentan-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-4-methyl-2-oxopentan-3-yl)acetamide is COC(Cn1c(=O)[nH]c2c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)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-4-methyl-2-oxopentan-3-yl)acetamide?
The InChIKey is PVGSMWXENOSYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O7/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/h5-10,13,18-19H,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-4-methyl-2-oxopentan-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-4-methyl-2-oxopentan-3-yl)acetamide has a molecular weight of 552.51 g/mol, XLogP of 1.41, 10 rotatable bonds, 2 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-4-methyl-2-oxopentan-3-yl)acetamide is sourced from PubChem (CID 10697956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).