N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-1H-pyrido[3,4-d]pyrimidin-7-yl]acetamide

C31H43F3N4O5Si — CID 10556075

IUPACN-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-1H-pyrido[3,4-d]pyrimidin-7-yl]acetamide
SMILESCC(C)C(NC(=O)Cn1ccc2c(=O)n(C(C)(C)Cc3ccccc3)c(=O)[nH]c2c1=O)C(O[Si](C)(C)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C31H43F3N4O5Si/c1-19(2)23(25(31(32,33)34)43-44(8,9)29(3,4)5)35-22(39)18-37-16-15-21-24(27(37)41)36-28(42)38(26(21)40)30(6,7)17-20-13-11-10-12-14-20/h10-16,19,23,25H,17-18H2,1-9H3,(H,35,39)(H,36,42)
InChIKeyWQKYIXFZVXKEMR-UHFFFAOYSA-N
MW636.79 g/mol
LogP4.92
Rot. Bonds10

About N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-1H-pyrido[3,4-d]pyrimidin-7-yl]acetamide

N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-1H-pyrido[3,4-d]pyrimidin-7-yl]acetamide (PubChem CID 10556075) has the molecular formula C31H43F3N4O5Si and a molecular weight of 636.79 g/mol. Its IUPAC name is N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-1H-pyrido[3,4-d]pyrimidin-7-yl]acetamide.

Molecular Properties

Compound NameN-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-1H-pyrido[3,4-d]pyrimidin-7-yl]acetamide
PubChem CID10556075
Molecular FormulaC31H43F3N4O5Si
Molecular Weight636.79 g/mol
Exact Mass636.30
IUPAC NameN-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-1H-pyrido[3,4-d]pyrimidin-7-yl]acetamide
SMILESCC(C)C(NC(=O)Cn1ccc2c(=O)n(C(C)(C)Cc3ccccc3)c(=O)[nH]c2c1=O)C(O[Si](C)(C)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C31H43F3N4O5Si/c1-19(2)23(25(31(32,33)34)43-44(8,9)29(3,4)5)35-22(39)18-37-16-15-21-24(27(37)41)36-28(42)38(26(21)40)30(6,7)17-20-13-11-10-12-14-20/h10-16,19,23,25H,17-18H2,1-9H3,(H,35,39)(H,36,42)
InChIKeyWQKYIXFZVXKEMR-UHFFFAOYSA-N
XLogP4.92
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.79
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-1H-pyrido[3,4-d]pyrimidin-7-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-1H-pyrido[3,4-d]pyrimidin-7-yl]acetamide?
The IUPAC name of N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-1H-pyrido[3,4-d]pyrimidin-7-yl]acetamide (CID 10556075) is N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-1H-pyrido[3,4-d]pyrimidin-7-yl]acetamide.
What is the SMILES notation for N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-1H-pyrido[3,4-d]pyrimidin-7-yl]acetamide?
The canonical SMILES for N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-1H-pyrido[3,4-d]pyrimidin-7-yl]acetamide is CC(C)C(NC(=O)Cn1ccc2c(=O)n(C(C)(C)Cc3ccccc3)c(=O)[nH]c2c1=O)C(O[Si](C)(C)C(C)(C)C)C(F)(F)F.
What is the InChIKey of N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-1H-pyrido[3,4-d]pyrimidin-7-yl]acetamide?
The InChIKey is WQKYIXFZVXKEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43F3N4O5Si/c1-19(2)23(25(31(32,33)34)43-44(8,9)29(3,4)5)35-22(39)18-37-16-15-21-24(27(37)41)36-28(42)38(26(21)40)30(6,7)17-20-13-11-10-12-14-20/h10-16,19,23,25H,17-18H2,1-9H3,(H,35,39)(H,36,42).
What are the key properties of N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-1H-pyrido[3,4-d]pyrimidin-7-yl]acetamide?
N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-1H-pyrido[3,4-d]pyrimidin-7-yl]acetamide has a molecular weight of 636.79 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-1H-pyrido[3,4-d]pyrimidin-7-yl]acetamide is sourced from PubChem (CID 10556075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).