tributyl-[[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]methyl]phosphanium;2,2,2-trifluoroacetate

C30H46F4N3O4PS — CID 67240949

IUPACtributyl-[[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]methyl]phosphanium;2,2,2-trifluoroacetate
SMILESCCCC[P+](CCCC)(CCCC)Cc1c(-c2ccc(F)cc2)nc(NS(=O)(=O)CC)nc1C(C)C.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H46FN3O2PS.C2HF3O2/c1-7-11-18-35(19-12-8-2,20-13-9-3)21-25-26(22(5)6)30-28(32-36(33,34)10-4)31-27(25)23-14-16-24(29)17-15-23;3-2(4,5)1(6)7/h14-17,22H,7-13,18-21H2,1-6H3,(H,30,31,32);(H,6,7)/q+1;/p-1
InChIKeyLMFOCXRSHGHPFV-UHFFFAOYSA-M
MW651.75 g/mol
LogP7.38
Rot. Bonds16

About tributyl-[[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]methyl]phosphanium;2,2,2-trifluoroacetate

tributyl-[[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]methyl]phosphanium;2,2,2-trifluoroacetate (PubChem CID 67240949) has the molecular formula C30H46F4N3O4PS and a molecular weight of 651.75 g/mol. Its IUPAC name is tributyl-[[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]methyl]phosphanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Nametributyl-[[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]methyl]phosphanium;2,2,2-trifluoroacetate
PubChem CID67240949
Molecular FormulaC30H46F4N3O4PS
Molecular Weight651.75 g/mol
Exact Mass651.29
IUPAC Nametributyl-[[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]methyl]phosphanium;2,2,2-trifluoroacetate
SMILESCCCC[P+](CCCC)(CCCC)Cc1c(-c2ccc(F)cc2)nc(NS(=O)(=O)CC)nc1C(C)C.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H46FN3O2PS.C2HF3O2/c1-7-11-18-35(19-12-8-2,20-13-9-3)21-25-26(22(5)6)30-28(32-36(33,34)10-4)31-27(25)23-14-16-24(29)17-15-23;3-2(4,5)1(6)7/h14-17,22H,7-13,18-21H2,1-6H3,(H,30,31,32);(H,6,7)/q+1;/p-1
InChIKeyLMFOCXRSHGHPFV-UHFFFAOYSA-M
XLogP7.38
TPSA112.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.75
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tributyl-[[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]methyl]phosphanium;2,2,2-trifluoroacetate?
The IUPAC name of tributyl-[[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]methyl]phosphanium;2,2,2-trifluoroacetate (CID 67240949) is tributyl-[[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]methyl]phosphanium;2,2,2-trifluoroacetate.
What is the SMILES notation for tributyl-[[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]methyl]phosphanium;2,2,2-trifluoroacetate?
The canonical SMILES for tributyl-[[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]methyl]phosphanium;2,2,2-trifluoroacetate is CCCC[P+](CCCC)(CCCC)Cc1c(-c2ccc(F)cc2)nc(NS(=O)(=O)CC)nc1C(C)C.O=C([O-])C(F)(F)F.
What is the InChIKey of tributyl-[[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]methyl]phosphanium;2,2,2-trifluoroacetate?
The InChIKey is LMFOCXRSHGHPFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H46FN3O2PS.C2HF3O2/c1-7-11-18-35(19-12-8-2,20-13-9-3)21-25-26(22(5)6)30-28(32-36(33,34)10-4)31-27(25)23-14-16-24(29)17-15-23;3-2(4,5)1(6)7/h14-17,22H,7-13,18-21H2,1-6H3,(H,30,31,32);(H,6,7)/q+1;/p-1.
What are the key properties of tributyl-[[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]methyl]phosphanium;2,2,2-trifluoroacetate?
tributyl-[[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]methyl]phosphanium;2,2,2-trifluoroacetate has a molecular weight of 651.75 g/mol, XLogP of 7.38, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]methyl]phosphanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 67240949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).