[2-(4-methylphenyl)-6-oxo-4-phenacylsulfanyl-1H-pyrimidin-5-yl]-triphenylphosphanium;hydrobromide

C37H31BrN2O2PS+ — CID 126960749

IUPAC[2-(4-methylphenyl)-6-oxo-4-phenacylsulfanyl-1H-pyrimidin-5-yl]-triphenylphosphanium;hydrobromide
SMILESBr.Cc1ccc(-c2nc(SCC(=O)c3ccccc3)c([P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C37H29N2O2PS.BrH/c1-27-22-24-29(25-23-27)35-38-36(41)34(37(39-35)43-26-33(40)28-14-6-2-7-15-28)42(30-16-8-3-9-17-30,31-18-10-4-11-19-31)32-20-12-5-13-21-32;/h2-25H,26H2,1H3;1H/p+1
InChIKeyKRLYCAGIOPFGCU-UHFFFAOYSA-O
MW678.61 g/mol
LogP6.92
Rot. Bonds9

About [2-(4-methylphenyl)-6-oxo-4-phenacylsulfanyl-1H-pyrimidin-5-yl]-triphenylphosphanium;hydrobromide

[2-(4-methylphenyl)-6-oxo-4-phenacylsulfanyl-1H-pyrimidin-5-yl]-triphenylphosphanium;hydrobromide (PubChem CID 126960749) has the molecular formula C37H31BrN2O2PS+ and a molecular weight of 678.61 g/mol. Its IUPAC name is [2-(4-methylphenyl)-6-oxo-4-phenacylsulfanyl-1H-pyrimidin-5-yl]-triphenylphosphanium;hydrobromide.

Molecular Properties

Compound Name[2-(4-methylphenyl)-6-oxo-4-phenacylsulfanyl-1H-pyrimidin-5-yl]-triphenylphosphanium;hydrobromide
PubChem CID126960749
Molecular FormulaC37H31BrN2O2PS+
Molecular Weight678.61 g/mol
Exact Mass677.10
IUPAC Name[2-(4-methylphenyl)-6-oxo-4-phenacylsulfanyl-1H-pyrimidin-5-yl]-triphenylphosphanium;hydrobromide
SMILESBr.Cc1ccc(-c2nc(SCC(=O)c3ccccc3)c([P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C37H29N2O2PS.BrH/c1-27-22-24-29(25-23-27)35-38-36(41)34(37(39-35)43-26-33(40)28-14-6-2-7-15-28)42(30-16-8-3-9-17-30,31-18-10-4-11-19-31)32-20-12-5-13-21-32;/h2-25H,26H2,1H3;1H/p+1
InChIKeyKRLYCAGIOPFGCU-UHFFFAOYSA-O
XLogP6.92
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.61
LogP ≤ 56.92
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-(4-methylphenyl)-6-oxo-4-phenacylsulfanyl-1H-pyrimidin-5-yl]-triphenylphosphanium;hydrobromide?
The IUPAC name of [2-(4-methylphenyl)-6-oxo-4-phenacylsulfanyl-1H-pyrimidin-5-yl]-triphenylphosphanium;hydrobromide (CID 126960749) is [2-(4-methylphenyl)-6-oxo-4-phenacylsulfanyl-1H-pyrimidin-5-yl]-triphenylphosphanium;hydrobromide.
What is the SMILES notation for [2-(4-methylphenyl)-6-oxo-4-phenacylsulfanyl-1H-pyrimidin-5-yl]-triphenylphosphanium;hydrobromide?
The canonical SMILES for [2-(4-methylphenyl)-6-oxo-4-phenacylsulfanyl-1H-pyrimidin-5-yl]-triphenylphosphanium;hydrobromide is Br.Cc1ccc(-c2nc(SCC(=O)c3ccccc3)c([P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(=O)[nH]2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-6-oxo-4-phenacylsulfanyl-1H-pyrimidin-5-yl]-triphenylphosphanium;hydrobromide?
The InChIKey is KRLYCAGIOPFGCU-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H29N2O2PS.BrH/c1-27-22-24-29(25-23-27)35-38-36(41)34(37(39-35)43-26-33(40)28-14-6-2-7-15-28)42(30-16-8-3-9-17-30,31-18-10-4-11-19-31)32-20-12-5-13-21-32;/h2-25H,26H2,1H3;1H/p+1.
What are the key properties of [2-(4-methylphenyl)-6-oxo-4-phenacylsulfanyl-1H-pyrimidin-5-yl]-triphenylphosphanium;hydrobromide?
[2-(4-methylphenyl)-6-oxo-4-phenacylsulfanyl-1H-pyrimidin-5-yl]-triphenylphosphanium;hydrobromide has a molecular weight of 678.61 g/mol, XLogP of 6.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-6-oxo-4-phenacylsulfanyl-1H-pyrimidin-5-yl]-triphenylphosphanium;hydrobromide is sourced from PubChem (CID 126960749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).