4-(3-fluoro-5-iodo-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C13H9FIN3OS — CID 168588404

IUPAC4-(3-fluoro-5-iodo-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cc(F)c(C)c(I)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H9FIN3OS/c1-6-9(14)3-7(4-10(6)15)11-8(5-16)12(19)18-13(17-11)20-2/h3-4H,1-2H3,(H,17,18,19)
InChIKeyHAUVEWPMXUPQGQ-UHFFFAOYSA-N
MW401.20 g/mol
LogP3.08
Rot. Bonds2

About 4-(3-fluoro-5-iodo-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-(3-fluoro-5-iodo-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168588404) has the molecular formula C13H9FIN3OS and a molecular weight of 401.20 g/mol. Its IUPAC name is 4-(3-fluoro-5-iodo-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3-fluoro-5-iodo-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168588404
Molecular FormulaC13H9FIN3OS
Molecular Weight401.20 g/mol
Exact Mass400.95
IUPAC Name4-(3-fluoro-5-iodo-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cc(F)c(C)c(I)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H9FIN3OS/c1-6-9(14)3-7(4-10(6)15)11-8(5-16)12(19)18-13(17-11)20-2/h3-4H,1-2H3,(H,17,18,19)
InChIKeyHAUVEWPMXUPQGQ-UHFFFAOYSA-N
XLogP3.08
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.20
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-5-iodo-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(3-fluoro-5-iodo-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168588404) is 4-(3-fluoro-5-iodo-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3-fluoro-5-iodo-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3-fluoro-5-iodo-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2cc(F)c(C)c(I)c2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-(3-fluoro-5-iodo-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is HAUVEWPMXUPQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FIN3OS/c1-6-9(14)3-7(4-10(6)15)11-8(5-16)12(19)18-13(17-11)20-2/h3-4H,1-2H3,(H,17,18,19).
What are the key properties of 4-(3-fluoro-5-iodo-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(3-fluoro-5-iodo-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 401.20 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-5-iodo-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168588404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).