[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]methyl-triphenylphosphanium

C34H34FN3O2PS+ — CID 87105293

IUPAC[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]methyl-triphenylphosphanium
SMILESCCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(C(C)C)n1
InChIInChI=1S/C34H34FN3O2PS/c1-4-42(39,40)38-34-36-32(25(2)3)31(33(37-34)26-20-22-27(35)23-21-26)24-41(28-14-8-5-9-15-28,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-23,25H,4,24H2,1-3H3,(H,36,37,38)/q+1
InChIKeyPLGGNLDYVGVASM-UHFFFAOYSA-N
MW598.70 g/mol
LogP6.66
Rot. Bonds10

About [2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]methyl-triphenylphosphanium

[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]methyl-triphenylphosphanium (PubChem CID 87105293) has the molecular formula C34H34FN3O2PS+ and a molecular weight of 598.70 g/mol. Its IUPAC name is [2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]methyl-triphenylphosphanium.

Molecular Properties

Compound Name[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]methyl-triphenylphosphanium
PubChem CID87105293
Molecular FormulaC34H34FN3O2PS+
Molecular Weight598.70 g/mol
Exact Mass598.21
IUPAC Name[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]methyl-triphenylphosphanium
SMILESCCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(C(C)C)n1
InChIInChI=1S/C34H34FN3O2PS/c1-4-42(39,40)38-34-36-32(25(2)3)31(33(37-34)26-20-22-27(35)23-21-26)24-41(28-14-8-5-9-15-28,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-23,25H,4,24H2,1-3H3,(H,36,37,38)/q+1
InChIKeyPLGGNLDYVGVASM-UHFFFAOYSA-N
XLogP6.66
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]methyl-triphenylphosphanium?
The IUPAC name of [2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]methyl-triphenylphosphanium (CID 87105293) is [2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]methyl-triphenylphosphanium.
What is the SMILES notation for [2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]methyl-triphenylphosphanium?
The canonical SMILES for [2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]methyl-triphenylphosphanium is CCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(C(C)C)n1.
What is the InChIKey of [2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]methyl-triphenylphosphanium?
The InChIKey is PLGGNLDYVGVASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN3O2PS/c1-4-42(39,40)38-34-36-32(25(2)3)31(33(37-34)26-20-22-27(35)23-21-26)24-41(28-14-8-5-9-15-28,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-23,25H,4,24H2,1-3H3,(H,36,37,38)/q+1.
What are the key properties of [2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]methyl-triphenylphosphanium?
[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]methyl-triphenylphosphanium has a molecular weight of 598.70 g/mol, XLogP of 6.66, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]methyl-triphenylphosphanium is sourced from PubChem (CID 87105293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).