2-[4-[[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1,2-thiazolidine 1,1-dioxide

C42H39N3O4S — CID 167437182

IUPAC2-[4-[[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1,2-thiazolidine 1,1-dioxide
SMILESCC(C)(c1ccc(OCc2ccnc(N3CCCS3(=O)=O)n2)cc1)c1ccc(OC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C42H39N3O4S/c1-41(2,32-19-23-38(24-20-32)48-31-37-27-28-43-40(44-37)45-29-12-30-50(45,46)47)33-21-25-39(26-22-33)49-42(34-13-6-3-7-14-34,35-15-8-4-9-16-35)36-17-10-5-11-18-36/h3-11,13-28H,12,29-31H2,1-2H3
InChIKeyNCANBJBRGHYDOH-UHFFFAOYSA-N
MW681.86 g/mol
LogP8.29
Rot. Bonds11

About 2-[4-[[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1,2-thiazolidine 1,1-dioxide

2-[4-[[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1,2-thiazolidine 1,1-dioxide (PubChem CID 167437182) has the molecular formula C42H39N3O4S and a molecular weight of 681.86 g/mol. Its IUPAC name is 2-[4-[[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[4-[[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1,2-thiazolidine 1,1-dioxide
PubChem CID167437182
Molecular FormulaC42H39N3O4S
Molecular Weight681.86 g/mol
Exact Mass681.27
IUPAC Name2-[4-[[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1,2-thiazolidine 1,1-dioxide
SMILESCC(C)(c1ccc(OCc2ccnc(N3CCCS3(=O)=O)n2)cc1)c1ccc(OC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C42H39N3O4S/c1-41(2,32-19-23-38(24-20-32)48-31-37-27-28-43-40(44-37)45-29-12-30-50(45,46)47)33-21-25-39(26-22-33)49-42(34-13-6-3-7-14-34,35-15-8-4-9-16-35)36-17-10-5-11-18-36/h3-11,13-28H,12,29-31H2,1-2H3
InChIKeyNCANBJBRGHYDOH-UHFFFAOYSA-N
XLogP8.29
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.86
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-amine
CID 167437187
N-methyl-N-[4-[[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
CID 171572753
4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]-2-(4-methylpiperazin-1-yl)pyrimidine
CID 176626342
4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]-2-(1-methylpiperidin-4-yl)oxypyrimidine
CID 176625650
2-(3-isocyanoazetidin-1-yl)-4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidine
CID 176626237
7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1-oxa-7-azaspiro[3.5]nonane
CID 176625711
7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2-methylsulfonyl-2,7-diazaspiro[3.4]octane
CID 176625824
3-[4-[2-[4-[[2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutan-1-amine
CID 171612609
(2R)-2-[[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]methyl]oxirane
CID 153368265
4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzamide
CID 171612537
1-methylsulfanyl-3-[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]propan-2-ol
CID 156534471
[1-[[4-[2-[4-[[2-(6-oxo-2-azaspiro[3.3]heptan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]cyclopropyl]carbamic acid
CID 175849412

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 2-[4-[[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1,2-thiazolidine 1,1-dioxide (CID 167437182) is 2-[4-[[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 2-[4-[[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-[4-[[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1,2-thiazolidine 1,1-dioxide is CC(C)(c1ccc(OCc2ccnc(N3CCCS3(=O)=O)n2)cc1)c1ccc(OC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[4-[[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1,2-thiazolidine 1,1-dioxide?
The InChIKey is NCANBJBRGHYDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N3O4S/c1-41(2,32-19-23-38(24-20-32)48-31-37-27-28-43-40(44-37)45-29-12-30-50(45,46)47)33-21-25-39(26-22-33)49-42(34-13-6-3-7-14-34,35-15-8-4-9-16-35)36-17-10-5-11-18-36/h3-11,13-28H,12,29-31H2,1-2H3.
What are the key properties of 2-[4-[[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1,2-thiazolidine 1,1-dioxide?
2-[4-[[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1,2-thiazolidine 1,1-dioxide has a molecular weight of 681.86 g/mol, XLogP of 8.29, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 167437182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).