[4-methylsulfanyl-2-(4-nitrophenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium

C29H23N3O3PS+ — CID 3924328

IUPAC[4-methylsulfanyl-2-(4-nitrophenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium
SMILESCSc1nc(-c2ccc([N+](=O)[O-])cc2)[nH]c(=O)c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H22N3O3PS/c1-37-29-26(28(33)30-27(31-29)21-17-19-22(20-18-21)32(34)35)36(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20H,1H3/p+1
InChIKeyPWAFGFWSKNPIKG-UHFFFAOYSA-O
MW524.56 g/mol
LogP4.69
Rot. Bonds7

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

[4-methylsulfanyl-2-(4-nitrophenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium (PubChem CID 3924328) has the molecular formula C29H23N3O3PS+ and a molecular weight of 524.56 g/mol. Its IUPAC name is [4-methylsulfanyl-2-(4-nitrophenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium.

Molecular Properties

Compound Name[4-methylsulfanyl-2-(4-nitrophenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium
PubChem CID3924328
Molecular FormulaC29H23N3O3PS+
Molecular Weight524.56 g/mol
Exact Mass524.12
IUPAC Name[4-methylsulfanyl-2-(4-nitrophenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium
SMILESCSc1nc(-c2ccc([N+](=O)[O-])cc2)[nH]c(=O)c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H22N3O3PS/c1-37-29-26(28(33)30-27(31-29)21-17-19-22(20-18-21)32(34)35)36(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20H,1H3/p+1
InChIKeyPWAFGFWSKNPIKG-UHFFFAOYSA-O
XLogP4.69
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.56
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [4-methylsulfanyl-2-(4-nitrophenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-methylsulfanyl-2-(4-nitrophenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium?
The IUPAC name of [4-methylsulfanyl-2-(4-nitrophenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium (CID 3924328) is [4-methylsulfanyl-2-(4-nitrophenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium.
What is the SMILES notation for [4-methylsulfanyl-2-(4-nitrophenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium?
The canonical SMILES for [4-methylsulfanyl-2-(4-nitrophenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium is CSc1nc(-c2ccc([N+](=O)[O-])cc2)[nH]c(=O)c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [4-methylsulfanyl-2-(4-nitrophenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium?
The InChIKey is PWAFGFWSKNPIKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H22N3O3PS/c1-37-29-26(28(33)30-27(31-29)21-17-19-22(20-18-21)32(34)35)36(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20H,1H3/p+1.
What are the key properties of [4-methylsulfanyl-2-(4-nitrophenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium?
[4-methylsulfanyl-2-(4-nitrophenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium has a molecular weight of 524.56 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methylsulfanyl-2-(4-nitrophenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium is sourced from PubChem (CID 3924328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).