5-[2-fluoro-4-[2-(2-trimethylsilylethoxymethylsulfonyl)phenyl]phenyl]pyrimidin-2-amine

C22H26FN3O3SSi — CID 90313779

IUPAC5-[2-fluoro-4-[2-(2-trimethylsilylethoxymethylsulfonyl)phenyl]phenyl]pyrimidin-2-amine
SMILESC[Si](C)(C)CCOCS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C22H26FN3O3SSi/c1-31(2,3)11-10-29-15-30(27,28)21-7-5-4-6-19(21)16-8-9-18(20(23)12-16)17-13-25-22(24)26-14-17/h4-9,12-14H,10-11,15H2,1-3H3,(H2,24,25,26)
InChIKeyUUSIZYFKEVCBHL-UHFFFAOYSA-N
MW459.62 g/mol
LogP4.62
Rot. Bonds8

About 5-[2-fluoro-4-[2-(2-trimethylsilylethoxymethylsulfonyl)phenyl]phenyl]pyrimidin-2-amine

5-[2-fluoro-4-[2-(2-trimethylsilylethoxymethylsulfonyl)phenyl]phenyl]pyrimidin-2-amine (PubChem CID 90313779) has the molecular formula C22H26FN3O3SSi and a molecular weight of 459.62 g/mol. Its IUPAC name is 5-[2-fluoro-4-[2-(2-trimethylsilylethoxymethylsulfonyl)phenyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-fluoro-4-[2-(2-trimethylsilylethoxymethylsulfonyl)phenyl]phenyl]pyrimidin-2-amine
PubChem CID90313779
Molecular FormulaC22H26FN3O3SSi
Molecular Weight459.62 g/mol
Exact Mass459.14
IUPAC Name5-[2-fluoro-4-[2-(2-trimethylsilylethoxymethylsulfonyl)phenyl]phenyl]pyrimidin-2-amine
SMILESC[Si](C)(C)CCOCS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C22H26FN3O3SSi/c1-31(2,3)11-10-29-15-30(27,28)21-7-5-4-6-19(21)16-8-9-18(20(23)12-16)17-13-25-22(24)26-14-17/h4-9,12-14H,10-11,15H2,1-3H3,(H2,24,25,26)
InChIKeyUUSIZYFKEVCBHL-UHFFFAOYSA-N
XLogP4.62
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-[2-(2-trimethylsilylethoxymethylsulfonyl)phenyl]phenyl]pyrimidin-2-amine?
The IUPAC name of 5-[2-fluoro-4-[2-(2-trimethylsilylethoxymethylsulfonyl)phenyl]phenyl]pyrimidin-2-amine (CID 90313779) is 5-[2-fluoro-4-[2-(2-trimethylsilylethoxymethylsulfonyl)phenyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-fluoro-4-[2-(2-trimethylsilylethoxymethylsulfonyl)phenyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-fluoro-4-[2-(2-trimethylsilylethoxymethylsulfonyl)phenyl]phenyl]pyrimidin-2-amine is C[Si](C)(C)CCOCS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1.
What is the InChIKey of 5-[2-fluoro-4-[2-(2-trimethylsilylethoxymethylsulfonyl)phenyl]phenyl]pyrimidin-2-amine?
The InChIKey is UUSIZYFKEVCBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3SSi/c1-31(2,3)11-10-29-15-30(27,28)21-7-5-4-6-19(21)16-8-9-18(20(23)12-16)17-13-25-22(24)26-14-17/h4-9,12-14H,10-11,15H2,1-3H3,(H2,24,25,26).
What are the key properties of 5-[2-fluoro-4-[2-(2-trimethylsilylethoxymethylsulfonyl)phenyl]phenyl]pyrimidin-2-amine?
5-[2-fluoro-4-[2-(2-trimethylsilylethoxymethylsulfonyl)phenyl]phenyl]pyrimidin-2-amine has a molecular weight of 459.62 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-[2-(2-trimethylsilylethoxymethylsulfonyl)phenyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 90313779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).