4-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C13H7BrF3N3O2S — CID 168588473

IUPAC4-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cc(Br)cc(C(F)(F)F)c2O)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H7BrF3N3O2S/c1-23-12-19-9(7(4-18)11(22)20-12)6-2-5(14)3-8(10(6)21)13(15,16)17/h2-3,21H,1H3,(H,19,20,22)
InChIKeyRSDOSEOBLVEVPH-UHFFFAOYSA-N
MW406.18 g/mol
LogP3.52
Rot. Bonds2

About 4-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168588473) has the molecular formula C13H7BrF3N3O2S and a molecular weight of 406.18 g/mol. Its IUPAC name is 4-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168588473
Molecular FormulaC13H7BrF3N3O2S
Molecular Weight406.18 g/mol
Exact Mass404.94
IUPAC Name4-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cc(Br)cc(C(F)(F)F)c2O)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H7BrF3N3O2S/c1-23-12-19-9(7(4-18)11(22)20-12)6-2-5(14)3-8(10(6)21)13(15,16)17/h2-3,21H,1H3,(H,19,20,22)
InChIKeyRSDOSEOBLVEVPH-UHFFFAOYSA-N
XLogP3.52
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.18
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(5-bromo-2-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587482
4-(3-chloro-2-hydroxy-5-propan-2-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587559
4-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587650
4-(2-hydroxy-3,5-dimethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587606
4-[3-bromo-5-(trifluoromethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588258
4-(2-chloro-4-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588741
4-[2-iodo-5-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588526
4-[3-(chloromethyl)-2-hydroxy-5-methylphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588527
4-[3-methoxy-4-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589752
4-[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589063
4-(2-hydroxy-3-methoxy-5-propan-2-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587604
4-(4-cyano-2,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589069

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168588473) is 4-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2cc(Br)cc(C(F)(F)F)c2O)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is RSDOSEOBLVEVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF3N3O2S/c1-23-12-19-9(7(4-18)11(22)20-12)6-2-5(14)3-8(10(6)21)13(15,16)17/h2-3,21H,1H3,(H,19,20,22).
What are the key properties of 4-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 406.18 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168588473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).