4-(3-bromo-2,5,6-trifluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C12H5BrF3N3OS — CID 168588860

IUPAC4-(3-bromo-2,5,6-trifluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2c(F)c(F)cc(Br)c2F)c(C#N)c(=O)[nH]1
InChIInChI=1S/C12H5BrF3N3OS/c1-21-12-18-10(4(3-17)11(20)19-12)7-8(15)5(13)2-6(14)9(7)16/h2H,1H3,(H,18,19,20)
InChIKeyYIIJLSJLPFJUOT-UHFFFAOYSA-N
MW376.16 g/mol
LogP3.21
Rot. Bonds2

About 4-(3-bromo-2,5,6-trifluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-(3-bromo-2,5,6-trifluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168588860) has the molecular formula C12H5BrF3N3OS and a molecular weight of 376.16 g/mol. Its IUPAC name is 4-(3-bromo-2,5,6-trifluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3-bromo-2,5,6-trifluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168588860
Molecular FormulaC12H5BrF3N3OS
Molecular Weight376.16 g/mol
Exact Mass374.93
IUPAC Name4-(3-bromo-2,5,6-trifluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2c(F)c(F)cc(Br)c2F)c(C#N)c(=O)[nH]1
InChIInChI=1S/C12H5BrF3N3OS/c1-21-12-18-10(4(3-17)11(20)19-12)7-8(15)5(13)2-6(14)9(7)16/h2H,1H3,(H,18,19,20)
InChIKeyYIIJLSJLPFJUOT-UHFFFAOYSA-N
XLogP3.21
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.16
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-(3-bromo-5-fluoro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588855
4-(2,4-difluoro-6-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589430
4-(3,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588034
4-[2,6-difluoro-4-(trifluoromethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588839
4-[4-(bromomethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588465
4-(2-bromo-5-fluoro-4-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588324
4-anthracen-9-yl-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587836
4-(4-cyano-2,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589069
4-(3-bromo-4-chloro-2-fluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588792
4-(2,3-difluoro-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588663
4-(4-bromonaphthalen-2-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588926
4-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587650

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2,5,6-trifluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(3-bromo-2,5,6-trifluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168588860) is 4-(3-bromo-2,5,6-trifluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3-bromo-2,5,6-trifluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3-bromo-2,5,6-trifluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2c(F)c(F)cc(Br)c2F)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-(3-bromo-2,5,6-trifluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is YIIJLSJLPFJUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrF3N3OS/c1-21-12-18-10(4(3-17)11(20)19-12)7-8(15)5(13)2-6(14)9(7)16/h2H,1H3,(H,18,19,20).
What are the key properties of 4-(3-bromo-2,5,6-trifluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(3-bromo-2,5,6-trifluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 376.16 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2,5,6-trifluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168588860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).