4-(5-bromo-2-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C12H8BrN3O2S — CID 168587482

IUPAC4-(5-bromo-2-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cc(Br)ccc2O)c(C#N)c(=O)[nH]1
InChIInChI=1S/C12H8BrN3O2S/c1-19-12-15-10(8(5-14)11(18)16-12)7-4-6(13)2-3-9(7)17/h2-4,17H,1H3,(H,15,16,18)
InChIKeyIDQHPJMGWVXVNK-UHFFFAOYSA-N
MW338.19 g/mol
LogP2.50
Rot. Bonds2

About 4-(5-bromo-2-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-(5-bromo-2-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168587482) has the molecular formula C12H8BrN3O2S and a molecular weight of 338.19 g/mol. Its IUPAC name is 4-(5-bromo-2-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(5-bromo-2-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168587482
Molecular FormulaC12H8BrN3O2S
Molecular Weight338.19 g/mol
Exact Mass336.95
IUPAC Name4-(5-bromo-2-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cc(Br)ccc2O)c(C#N)c(=O)[nH]1
InChIInChI=1S/C12H8BrN3O2S/c1-19-12-15-10(8(5-14)11(18)16-12)7-4-6(13)2-3-9(7)17/h2-4,17H,1H3,(H,15,16,18)
InChIKeyIDQHPJMGWVXVNK-UHFFFAOYSA-N
XLogP2.50
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 52.50
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-hydroxy-3-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588473
4-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587650
4-(4-bromo-2-pyrrolidin-1-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590192
4-(2-chloro-4-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588741
4-(5-bromo-2-hexoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588039
4-(2-bromo-3-chloro-6-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588360
4-[5-bromo-2-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589419
4-(6-bromo-1,4-dimethyl-9H-carbazol-3-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590118
4-[2-(2-fluorophenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587651
4-(3-bromo-4-chloro-2-fluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588792
4-(2-bromo-3,4,5-trimethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589054
4-(1-bromonaphthalen-2-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588929

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(5-bromo-2-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168587482) is 4-(5-bromo-2-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(5-bromo-2-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(5-bromo-2-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2cc(Br)ccc2O)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-(5-bromo-2-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is IDQHPJMGWVXVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O2S/c1-19-12-15-10(8(5-14)11(18)16-12)7-4-6(13)2-3-9(7)17/h2-4,17H,1H3,(H,15,16,18).
What are the key properties of 4-(5-bromo-2-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(5-bromo-2-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 338.19 g/mol, XLogP of 2.50, 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-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168587482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).