N-[4-chloro-6-[[2-methyl-2-pentyl-4-(2-triethylsilyloxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide

C29H48ClF3N4O5SSi — CID 123351142

IUPACN-[4-chloro-6-[[2-methyl-2-pentyl-4-(2-triethylsilyloxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide
SMILESCCCCCC1(C)OC2C(Nc3nc(SCCC)nc(Cl)c3NC(=O)C(F)(F)F)CC(OCCO[Si](CC)(CC)CC)C2O1
InChIInChI=1S/C29H48ClF3N4O5SSi/c1-7-12-13-14-28(6)41-22-19(18-20(23(22)42-28)39-15-16-40-44(9-3,10-4)11-5)34-25-21(35-26(38)29(31,32)33)24(30)36-27(37-25)43-17-8-2/h19-20,22-23H,7-18H2,1-6H3,(H,35,38)(H,34,36,37)
InChIKeyCYXVTHQOWLRDFM-UHFFFAOYSA-N
MW685.33 g/mol
LogP7.80
Rot. Bonds18

About N-[4-chloro-6-[[2-methyl-2-pentyl-4-(2-triethylsilyloxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide

N-[4-chloro-6-[[2-methyl-2-pentyl-4-(2-triethylsilyloxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide (PubChem CID 123351142) has the molecular formula C29H48ClF3N4O5SSi and a molecular weight of 685.33 g/mol. Its IUPAC name is N-[4-chloro-6-[[2-methyl-2-pentyl-4-(2-triethylsilyloxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-chloro-6-[[2-methyl-2-pentyl-4-(2-triethylsilyloxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide
PubChem CID123351142
Molecular FormulaC29H48ClF3N4O5SSi
Molecular Weight685.33 g/mol
Exact Mass684.28
IUPAC NameN-[4-chloro-6-[[2-methyl-2-pentyl-4-(2-triethylsilyloxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide
SMILESCCCCCC1(C)OC2C(Nc3nc(SCCC)nc(Cl)c3NC(=O)C(F)(F)F)CC(OCCO[Si](CC)(CC)CC)C2O1
InChIInChI=1S/C29H48ClF3N4O5SSi/c1-7-12-13-14-28(6)41-22-19(18-20(23(22)42-28)39-15-16-40-44(9-3,10-4)11-5)34-25-21(35-26(38)29(31,32)33)24(30)36-27(37-25)43-17-8-2/h19-20,22-23H,7-18H2,1-6H3,(H,35,38)(H,34,36,37)
InChIKeyCYXVTHQOWLRDFM-UHFFFAOYSA-N
XLogP7.80
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.33
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[4-chloro-6-[[2-methyl-2-pentyl-4-(2-triethylsilyloxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-6-[[2-methyl-2-pentyl-4-(2-triethylsilyloxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-chloro-6-[[2-methyl-2-pentyl-4-(2-triethylsilyloxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide (CID 123351142) is N-[4-chloro-6-[[2-methyl-2-pentyl-4-(2-triethylsilyloxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-chloro-6-[[2-methyl-2-pentyl-4-(2-triethylsilyloxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-chloro-6-[[2-methyl-2-pentyl-4-(2-triethylsilyloxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide is CCCCCC1(C)OC2C(Nc3nc(SCCC)nc(Cl)c3NC(=O)C(F)(F)F)CC(OCCO[Si](CC)(CC)CC)C2O1.
What is the InChIKey of N-[4-chloro-6-[[2-methyl-2-pentyl-4-(2-triethylsilyloxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide?
The InChIKey is CYXVTHQOWLRDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48ClF3N4O5SSi/c1-7-12-13-14-28(6)41-22-19(18-20(23(22)42-28)39-15-16-40-44(9-3,10-4)11-5)34-25-21(35-26(38)29(31,32)33)24(30)36-27(37-25)43-17-8-2/h19-20,22-23H,7-18H2,1-6H3,(H,35,38)(H,34,36,37).
What are the key properties of N-[4-chloro-6-[[2-methyl-2-pentyl-4-(2-triethylsilyloxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide?
N-[4-chloro-6-[[2-methyl-2-pentyl-4-(2-triethylsilyloxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide has a molecular weight of 685.33 g/mol, XLogP of 7.80, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-6-[[2-methyl-2-pentyl-4-(2-triethylsilyloxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 123351142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).