1,1-dimethyl-2-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)hydrazine

C12H13N5O2S — CID 22528107

IUPAC1,1-dimethyl-2-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)hydrazine
SMILESCN(C)Nc1ncnc(Sc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O2S/c1-16(2)15-11-10(17(18)19)12(14-8-13-11)20-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,13,14,15)
InChIKeyIRJSVBBYUDBKGF-UHFFFAOYSA-N
MW291.34 g/mol
LogP2.42
Rot. Bonds5

About 1,1-dimethyl-2-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)hydrazine

1,1-dimethyl-2-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)hydrazine (PubChem CID 22528107) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is 1,1-dimethyl-2-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)hydrazine.

Molecular Properties

Compound Name1,1-dimethyl-2-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)hydrazine
PubChem CID22528107
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC Name1,1-dimethyl-2-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)hydrazine
SMILESCN(C)Nc1ncnc(Sc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O2S/c1-16(2)15-11-10(17(18)19)12(14-8-13-11)20-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,13,14,15)
InChIKeyIRJSVBBYUDBKGF-UHFFFAOYSA-N
XLogP2.42
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[6-(2,2-dimethylhydrazinyl)-5-nitropyrimidin-4-yl]-1,1-diphenylhydrazine
CID 22528078
5-nitro-N-(4-phenyldiazenylphenyl)-6-phenylsulfanylpyrimidin-4-amine
CID 22529055
1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2-phenylhydrazine
CID 22526673
N-(2-methylphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 22531918
N-benzyl-6-(2,2-dimethylhydrazinyl)-5-nitropyrimidin-4-amine
CID 23488119
N-methyl-6-(3-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 80885957
N-benzhydryl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 23488554
(5-nitro-6-pyridin-4-ylsulfanylpyrimidin-4-yl)hydrazine
CID 80926659
N'-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)furan-2-carbohydrazide
CID 22534044
N-methyl-5-nitro-6-pyrimidin-2-ylsulfanylpyrimidin-4-amine
CID 80887637
N-tert-butyl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 23478660
4-(2-methoxyphenoxy)-5-nitro-6-phenylsulfanylpyrimidine
CID 22534103

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-2-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)hydrazine?
The IUPAC name of 1,1-dimethyl-2-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)hydrazine (CID 22528107) is 1,1-dimethyl-2-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)hydrazine.
What is the SMILES notation for 1,1-dimethyl-2-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)hydrazine?
The canonical SMILES for 1,1-dimethyl-2-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)hydrazine is CN(C)Nc1ncnc(Sc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 1,1-dimethyl-2-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)hydrazine?
The InChIKey is IRJSVBBYUDBKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S/c1-16(2)15-11-10(17(18)19)12(14-8-13-11)20-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,13,14,15).
What are the key properties of 1,1-dimethyl-2-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)hydrazine?
1,1-dimethyl-2-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)hydrazine has a molecular weight of 291.34 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-2-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)hydrazine is sourced from PubChem (CID 22528107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).