benzyl 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-1H-pyrido[3,4-d]pyrimidin-3-yl]acetate

C24H23F3N4O7 — CID 10673918

IUPACbenzyl 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-1H-pyrido[3,4-d]pyrimidin-3-yl]acetate
SMILESCC(C)C(NC(=O)Cn1ccc2c(=O)n(CC(=O)OCc3ccccc3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C24H23F3N4O7/c1-13(2)18(20(34)24(25,26)27)28-16(32)10-30-9-8-15-19(22(30)36)29-23(37)31(21(15)35)11-17(33)38-12-14-6-4-3-5-7-14/h3-9,13,18H,10-12H2,1-2H3,(H,28,32)(H,29,37)
InChIKeyIMZGLRIYUYCKGL-UHFFFAOYSA-N
MW536.46 g/mol
LogP0.87
Rot. Bonds9

About benzyl 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-1H-pyrido[3,4-d]pyrimidin-3-yl]acetate

benzyl 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-1H-pyrido[3,4-d]pyrimidin-3-yl]acetate (PubChem CID 10673918) has the molecular formula C24H23F3N4O7 and a molecular weight of 536.46 g/mol. Its IUPAC name is benzyl 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-1H-pyrido[3,4-d]pyrimidin-3-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-1H-pyrido[3,4-d]pyrimidin-3-yl]acetate
PubChem CID10673918
Molecular FormulaC24H23F3N4O7
Molecular Weight536.46 g/mol
Exact Mass536.15
IUPAC Namebenzyl 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-1H-pyrido[3,4-d]pyrimidin-3-yl]acetate
SMILESCC(C)C(NC(=O)Cn1ccc2c(=O)n(CC(=O)OCc3ccccc3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C24H23F3N4O7/c1-13(2)18(20(34)24(25,26)27)28-16(32)10-30-9-8-15-19(22(30)36)29-23(37)31(21(15)35)11-17(33)38-12-14-6-4-3-5-7-14/h3-9,13,18H,10-12H2,1-2H3,(H,28,32)(H,29,37)
InChIKeyIMZGLRIYUYCKGL-UHFFFAOYSA-N
XLogP0.87
TPSA149.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.46
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze benzyl 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-1H-pyrido[3,4-d]pyrimidin-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-1H-pyrido[3,4-d]pyrimidin-3-yl]acetate?
The IUPAC name of benzyl 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-1H-pyrido[3,4-d]pyrimidin-3-yl]acetate (CID 10673918) is benzyl 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-1H-pyrido[3,4-d]pyrimidin-3-yl]acetate.
What is the SMILES notation for benzyl 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-1H-pyrido[3,4-d]pyrimidin-3-yl]acetate?
The canonical SMILES for benzyl 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-1H-pyrido[3,4-d]pyrimidin-3-yl]acetate is CC(C)C(NC(=O)Cn1ccc2c(=O)n(CC(=O)OCc3ccccc3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F.
What is the InChIKey of benzyl 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-1H-pyrido[3,4-d]pyrimidin-3-yl]acetate?
The InChIKey is IMZGLRIYUYCKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O7/c1-13(2)18(20(34)24(25,26)27)28-16(32)10-30-9-8-15-19(22(30)36)29-23(37)31(21(15)35)11-17(33)38-12-14-6-4-3-5-7-14/h3-9,13,18H,10-12H2,1-2H3,(H,28,32)(H,29,37).
What are the key properties of benzyl 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-1H-pyrido[3,4-d]pyrimidin-3-yl]acetate?
benzyl 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-1H-pyrido[3,4-d]pyrimidin-3-yl]acetate has a molecular weight of 536.46 g/mol, XLogP of 0.87, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-1H-pyrido[3,4-d]pyrimidin-3-yl]acetate is sourced from PubChem (CID 10673918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).