4-[2-iodo-5-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C13H7F3IN3OS — CID 168588526

IUPAC4-[2-iodo-5-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cc(C(F)(F)F)ccc2I)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H7F3IN3OS/c1-22-12-19-10(8(5-18)11(21)20-12)7-4-6(13(14,15)16)2-3-9(7)17/h2-4H,1H3,(H,19,20,21)
InChIKeyHUZDKVADBKNLNU-UHFFFAOYSA-N
MW437.18 g/mol
LogP3.65
Rot. Bonds2

About 4-[2-iodo-5-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-[2-iodo-5-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168588526) has the molecular formula C13H7F3IN3OS and a molecular weight of 437.18 g/mol. Its IUPAC name is 4-[2-iodo-5-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[2-iodo-5-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168588526
Molecular FormulaC13H7F3IN3OS
Molecular Weight437.18 g/mol
Exact Mass436.93
IUPAC Name4-[2-iodo-5-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cc(C(F)(F)F)ccc2I)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H7F3IN3OS/c1-22-12-19-10(8(5-18)11(21)20-12)7-4-6(13(14,15)16)2-3-9(7)17/h2-4H,1H3,(H,19,20,21)
InChIKeyHUZDKVADBKNLNU-UHFFFAOYSA-N
XLogP3.65
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.18
LogP ≤ 53.65
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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Related Compounds

4-[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589063
4-(4-tert-butyl-2-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588781
4-(2,3-difluoro-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588663
4-[3-methoxy-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589750
4-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588473
2-methylsulfanyl-6-oxo-4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-pyrimidine-5-carbonitrile
CID 168590015
4-(4-cyano-2,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589069
4-[2-(2-fluorophenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587651
4-(3-fluoro-5-iodo-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588404
4-[2,4-difluoro-3-(trifluoromethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588890
4-(3,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588034
[2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-fluorophenyl]boronic acid
CID 168588366

Frequently Asked Questions

What is the IUPAC name of 4-[2-iodo-5-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[2-iodo-5-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168588526) is 4-[2-iodo-5-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[2-iodo-5-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[2-iodo-5-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2cc(C(F)(F)F)ccc2I)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[2-iodo-5-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is HUZDKVADBKNLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3IN3OS/c1-22-12-19-10(8(5-18)11(21)20-12)7-4-6(13(14,15)16)2-3-9(7)17/h2-4H,1H3,(H,19,20,21).
What are the key properties of 4-[2-iodo-5-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[2-iodo-5-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 437.18 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-iodo-5-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168588526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).