5-nitro-N-(4-phenyldiazenylphenyl)-6-phenylsulfanylpyrimidin-4-amine

C22H16N6O2S — CID 22529055

IUPAC5-nitro-N-(4-phenyldiazenylphenyl)-6-phenylsulfanylpyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccc(/N=N/c3ccccc3)cc2)ncnc1Sc1ccccc1
InChIInChI=1S/C22H16N6O2S/c29-28(30)20-21(23-15-24-22(20)31-19-9-5-2-6-10-19)25-16-11-13-18(14-12-16)27-26-17-7-3-1-4-8-17/h1-15H,(H,23,24,25)/b27-26+
InChIKeyDHIDDRPITNDYLF-CYYJNZCTSA-N
MW428.48 g/mol
LogP6.70
Rot. Bonds7

About 5-nitro-N-(4-phenyldiazenylphenyl)-6-phenylsulfanylpyrimidin-4-amine

5-nitro-N-(4-phenyldiazenylphenyl)-6-phenylsulfanylpyrimidin-4-amine (PubChem CID 22529055) has the molecular formula C22H16N6O2S and a molecular weight of 428.48 g/mol. Its IUPAC name is 5-nitro-N-(4-phenyldiazenylphenyl)-6-phenylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name5-nitro-N-(4-phenyldiazenylphenyl)-6-phenylsulfanylpyrimidin-4-amine
PubChem CID22529055
Molecular FormulaC22H16N6O2S
Molecular Weight428.48 g/mol
Exact Mass428.11
IUPAC Name5-nitro-N-(4-phenyldiazenylphenyl)-6-phenylsulfanylpyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccc(/N=N/c3ccccc3)cc2)ncnc1Sc1ccccc1
InChIInChI=1S/C22H16N6O2S/c29-28(30)20-21(23-15-24-22(20)31-19-9-5-2-6-10-19)25-16-11-13-18(14-12-16)27-26-17-7-3-1-4-8-17/h1-15H,(H,23,24,25)/b27-26+
InChIKeyDHIDDRPITNDYLF-CYYJNZCTSA-N
XLogP6.70
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-benzhydryl-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 22529060
1,1-dimethyl-2-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)hydrazine
CID 22528107
4-N-(3-methyl-2-pyridinyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 22527076
N-(4-chlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 22532952
6-(4-chlorophenyl)sulfanyl-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 23488538
4-N-(3-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 23482438
1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2-phenylhydrazine
CID 22526673
N-[4-[[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22534268
4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 23480383
1-[4-[[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22533601
5-nitro-N-(4-phenyldiazenylphenyl)-6-pyridin-3-yloxypyrimidin-4-amine
CID 22529109
6-(benzimidazol-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine
CID 22529153

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-(4-phenyldiazenylphenyl)-6-phenylsulfanylpyrimidin-4-amine?
The IUPAC name of 5-nitro-N-(4-phenyldiazenylphenyl)-6-phenylsulfanylpyrimidin-4-amine (CID 22529055) is 5-nitro-N-(4-phenyldiazenylphenyl)-6-phenylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 5-nitro-N-(4-phenyldiazenylphenyl)-6-phenylsulfanylpyrimidin-4-amine?
The canonical SMILES for 5-nitro-N-(4-phenyldiazenylphenyl)-6-phenylsulfanylpyrimidin-4-amine is O=[N+]([O-])c1c(Nc2ccc(/N=N/c3ccccc3)cc2)ncnc1Sc1ccccc1.
What is the InChIKey of 5-nitro-N-(4-phenyldiazenylphenyl)-6-phenylsulfanylpyrimidin-4-amine?
The InChIKey is DHIDDRPITNDYLF-CYYJNZCTSA-N. The full InChI is InChI=1S/C22H16N6O2S/c29-28(30)20-21(23-15-24-22(20)31-19-9-5-2-6-10-19)25-16-11-13-18(14-12-16)27-26-17-7-3-1-4-8-17/h1-15H,(H,23,24,25)/b27-26+.
What are the key properties of 5-nitro-N-(4-phenyldiazenylphenyl)-6-phenylsulfanylpyrimidin-4-amine?
5-nitro-N-(4-phenyldiazenylphenyl)-6-phenylsulfanylpyrimidin-4-amine has a molecular weight of 428.48 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(4-phenyldiazenylphenyl)-6-phenylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 22529055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).