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

C31H28N2OPS+ — CID 4087146

IUPAC[4-ethylsulfanyl-2-(4-methylphenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium
SMILESCCSc1nc(-c2ccc(C)cc2)[nH]c(=O)c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H27N2OPS/c1-3-36-31-28(30(34)32-29(33-31)24-21-19-23(2)20-22-24)35(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-22H,3H2,1-2H3/p+1
InChIKeySBXUQRQWUWLNAI-UHFFFAOYSA-O
MW507.62 g/mol
LogP5.48
Rot. Bonds7

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

[4-ethylsulfanyl-2-(4-methylphenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium (PubChem CID 4087146) has the molecular formula C31H28N2OPS+ and a molecular weight of 507.62 g/mol. Its IUPAC name is [4-ethylsulfanyl-2-(4-methylphenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium.

Molecular Properties

Compound Name[4-ethylsulfanyl-2-(4-methylphenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium
PubChem CID4087146
Molecular FormulaC31H28N2OPS+
Molecular Weight507.62 g/mol
Exact Mass507.17
IUPAC Name[4-ethylsulfanyl-2-(4-methylphenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium
SMILESCCSc1nc(-c2ccc(C)cc2)[nH]c(=O)c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H27N2OPS/c1-3-36-31-28(30(34)32-29(33-31)24-21-19-23(2)20-22-24)35(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-22H,3H2,1-2H3/p+1
InChIKeySBXUQRQWUWLNAI-UHFFFAOYSA-O
XLogP5.48
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.62
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-ethylsulfanyl-2-(4-methylphenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium?
The IUPAC name of [4-ethylsulfanyl-2-(4-methylphenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium (CID 4087146) is [4-ethylsulfanyl-2-(4-methylphenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium.
What is the SMILES notation for [4-ethylsulfanyl-2-(4-methylphenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium?
The canonical SMILES for [4-ethylsulfanyl-2-(4-methylphenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium is CCSc1nc(-c2ccc(C)cc2)[nH]c(=O)c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [4-ethylsulfanyl-2-(4-methylphenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium?
The InChIKey is SBXUQRQWUWLNAI-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H27N2OPS/c1-3-36-31-28(30(34)32-29(33-31)24-21-19-23(2)20-22-24)35(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-22H,3H2,1-2H3/p+1.
What are the key properties of [4-ethylsulfanyl-2-(4-methylphenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium?
[4-ethylsulfanyl-2-(4-methylphenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium has a molecular weight of 507.62 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethylsulfanyl-2-(4-methylphenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium is sourced from PubChem (CID 4087146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).