tributyl-[[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl]phosphanium bromide

C28H46BrFN3O2PS — CID 66631992

IUPACtributyl-[[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl]phosphanium bromide
SMILESCCCC[P+](CCCC)(CCCC)Cc1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C.[Br-]
InChIInChI=1S/C28H46FN3O2PS.BrH/c1-8-11-18-35(19-12-9-2,20-13-10-3)21-25-26(22(4)5)30-28(32(6)36(7,33)34)31-27(25)23-14-16-24(29)17-15-23;/h14-17,22H,8-13,18-21H2,1-7H3;1H/q+1;/p-1
InChIKeyYHISLWXCSSREQY-UHFFFAOYSA-M
MW618.64 g/mol
LogP4.72
Rot. Bonds15

About tributyl-[[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl]phosphanium bromide

tributyl-[[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl]phosphanium bromide (PubChem CID 66631992) has the molecular formula C28H46BrFN3O2PS and a molecular weight of 618.64 g/mol. Its IUPAC name is tributyl-[[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl]phosphanium bromide.

Molecular Properties

Compound Nametributyl-[[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl]phosphanium bromide
PubChem CID66631992
Molecular FormulaC28H46BrFN3O2PS
Molecular Weight618.64 g/mol
Exact Mass617.22
IUPAC Nametributyl-[[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl]phosphanium bromide
SMILESCCCC[P+](CCCC)(CCCC)Cc1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C.[Br-]
InChIInChI=1S/C28H46FN3O2PS.BrH/c1-8-11-18-35(19-12-9-2,20-13-10-3)21-25-26(22(4)5)30-28(32(6)36(7,33)34)31-27(25)23-14-16-24(29)17-15-23;/h14-17,22H,8-13,18-21H2,1-7H3;1H/q+1;/p-1
InChIKeyYHISLWXCSSREQY-UHFFFAOYSA-M
XLogP4.72
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.64
LogP ≤ 54.72
H-Bond Donors ≤ 50
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 tributyl-[[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl]phosphanium bromide?
The IUPAC name of tributyl-[[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl]phosphanium bromide (CID 66631992) is tributyl-[[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl]phosphanium bromide.
What is the SMILES notation for tributyl-[[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl]phosphanium bromide?
The canonical SMILES for tributyl-[[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl]phosphanium bromide is CCCC[P+](CCCC)(CCCC)Cc1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C.[Br-].
What is the InChIKey of tributyl-[[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl]phosphanium bromide?
The InChIKey is YHISLWXCSSREQY-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H46FN3O2PS.BrH/c1-8-11-18-35(19-12-9-2,20-13-10-3)21-25-26(22(4)5)30-28(32(6)36(7,33)34)31-27(25)23-14-16-24(29)17-15-23;/h14-17,22H,8-13,18-21H2,1-7H3;1H/q+1;/p-1.
What are the key properties of tributyl-[[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl]phosphanium bromide?
tributyl-[[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl]phosphanium bromide has a molecular weight of 618.64 g/mol, XLogP of 4.72, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl]phosphanium bromide is sourced from PubChem (CID 66631992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).