5-[(4-bromophenyl)diazenyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one

C11H9BrN4OS — CID 137274070

IUPAC5-[(4-bromophenyl)diazenyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1[nH]c(=S)[nH]c(=O)c1/N=N/c1ccc(Br)cc1
InChIInChI=1S/C11H9BrN4OS/c1-6-9(10(17)14-11(18)13-6)16-15-8-4-2-7(12)3-5-8/h2-5H,1H3,(H2,13,14,17,18)/b16-15+
InChIKeyFVDJYKHJCXAJHI-FOCLMDBBSA-N
MW325.19 g/mol
LogP3.92
Rot. Bonds2

About 5-[(4-bromophenyl)diazenyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one

5-[(4-bromophenyl)diazenyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 137274070) has the molecular formula C11H9BrN4OS and a molecular weight of 325.19 g/mol. Its IUPAC name is 5-[(4-bromophenyl)diazenyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(4-bromophenyl)diazenyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID137274070
Molecular FormulaC11H9BrN4OS
Molecular Weight325.19 g/mol
Exact Mass323.97
IUPAC Name5-[(4-bromophenyl)diazenyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1[nH]c(=S)[nH]c(=O)c1/N=N/c1ccc(Br)cc1
InChIInChI=1S/C11H9BrN4OS/c1-6-9(10(17)14-11(18)13-6)16-15-8-4-2-7(12)3-5-8/h2-5H,1H3,(H2,13,14,17,18)/b16-15+
InChIKeyFVDJYKHJCXAJHI-FOCLMDBBSA-N
XLogP3.92
TPSA73.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-5-[(4-methylphenyl)diazenyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 766619
4-[(4-bromophenyl)diazenyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 1492548
2-[4-[(4-bromophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136864742
5-amino-4-[(4-bromophenyl)diazenyl]-1,2-dihydropyrazol-3-one
CID 1494873
5-[(4-ethoxyphenyl)diazenyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 920944
methyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoate
CID 939169
4-[(4-iodophenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 968539
5-methyl-4-[[4-[[4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]phenyl]methyl]phenyl]diazenyl]-1,2-dihydropyrazol-3-one
CID 135406161
N-(4,6-dimethylpyrimidin-2-yl)-4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzenesulfonamide
CID 4626550
(4-bromophenyl)-(4-fluorophenyl)diazene
CID 71365976
5-[(4-bromophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-propan-2-ylpyridine-3-carbonitrile
CID 135835023
5-[(2,3-dimethylphenyl)diazenyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 137089106

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)diazenyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(4-bromophenyl)diazenyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 137274070) is 5-[(4-bromophenyl)diazenyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(4-bromophenyl)diazenyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(4-bromophenyl)diazenyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is Cc1[nH]c(=S)[nH]c(=O)c1/N=N/c1ccc(Br)cc1.
What is the InChIKey of 5-[(4-bromophenyl)diazenyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is FVDJYKHJCXAJHI-FOCLMDBBSA-N. The full InChI is InChI=1S/C11H9BrN4OS/c1-6-9(10(17)14-11(18)13-6)16-15-8-4-2-7(12)3-5-8/h2-5H,1H3,(H2,13,14,17,18)/b16-15+.
What are the key properties of 5-[(4-bromophenyl)diazenyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(4-bromophenyl)diazenyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 325.19 g/mol, XLogP of 3.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)diazenyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 137274070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).