methyl 2-[[[(4,6-dimethylpyrimidin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzoate

C16H19N5O5S — CID 54196366

IUPACmethyl 2-[[[(4,6-dimethylpyrimidin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzoate
SMILESCONC(=NS(=O)(=O)c1ccccc1C(=O)OC)Nc1nc(C)cc(C)n1
InChIInChI=1S/C16H19N5O5S/c1-10-9-11(2)18-15(17-10)19-16(20-26-4)21-27(23,24)13-8-6-5-7-12(13)14(22)25-3/h5-9H,1-4H3,(H2,17,18,19,20,21)
InChIKeyPMCBQPUJTLADHP-UHFFFAOYSA-N
MW393.43 g/mol
LogP1.19
Rot. Bonds5

About methyl 2-[[[(4,6-dimethylpyrimidin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzoate

methyl 2-[[[(4,6-dimethylpyrimidin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzoate (PubChem CID 54196366) has the molecular formula C16H19N5O5S and a molecular weight of 393.43 g/mol. Its IUPAC name is methyl 2-[[[(4,6-dimethylpyrimidin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[[(4,6-dimethylpyrimidin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzoate
PubChem CID54196366
Molecular FormulaC16H19N5O5S
Molecular Weight393.43 g/mol
Exact Mass393.11
IUPAC Namemethyl 2-[[[(4,6-dimethylpyrimidin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzoate
SMILESCONC(=NS(=O)(=O)c1ccccc1C(=O)OC)Nc1nc(C)cc(C)n1
InChIInChI=1S/C16H19N5O5S/c1-10-9-11(2)18-15(17-10)19-16(20-26-4)21-27(23,24)13-8-6-5-7-12(13)14(22)25-3/h5-9H,1-4H3,(H2,17,18,19,20,21)
InChIKeyPMCBQPUJTLADHP-UHFFFAOYSA-N
XLogP1.19
TPSA131.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[[[(4,6-dimethylpyrimidin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzoate with MolForge

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Related Compounds

methyl 2-[[(methoxyamino)-[(4-methoxy-6-methylpyrimidin-2-yl)amino]methylidene]amino]sulfonylbenzoate
CID 54341821
methyl 2-[[[N'-(2-methoxycarbonylphenyl)sulfonyl-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidoyl]amino]sulfamoyl]benzoate
CID 67905489
methyl 2-[[[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzenesulfonate
CID 54193697
methyl 2-[(4-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CID 19812309
methyl 2-[1-cyano-2-[(4,6-dimethylpyrimidin-2-yl)amino]ethenyl]sulfonylbenzoate
CID 3766793
2-(2,5-dichlorophenyl)sulfonyl-1-(4,6-dimethylpyrimidin-2-yl)-3-phenylguanidine
CID 54189440
N-(4-chloro-6-methoxypyrimidin-2-yl)-N'-(2-ethoxycarbonylphenyl)sulfonylcarbamimidate
CID 162370964
methyl 2-azidosulfonylbenzoate
CID 25128429
2-[[4-(dimethoxymethyl)-6-methylpyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid
CID 21274203
methyl 2-[(2,6-dimethylpyrimidin-4-yl)carbamoylsulfamoyl]benzoate
CID 13176760
methyl 2-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109332675
methyl 2-(aminomethylsulfonyl)benzoate
CID 71067036

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[(4,6-dimethylpyrimidin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzoate?
The IUPAC name of methyl 2-[[[(4,6-dimethylpyrimidin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzoate (CID 54196366) is methyl 2-[[[(4,6-dimethylpyrimidin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[[[(4,6-dimethylpyrimidin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzoate?
The canonical SMILES for methyl 2-[[[(4,6-dimethylpyrimidin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzoate is CONC(=NS(=O)(=O)c1ccccc1C(=O)OC)Nc1nc(C)cc(C)n1.
What is the InChIKey of methyl 2-[[[(4,6-dimethylpyrimidin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzoate?
The InChIKey is PMCBQPUJTLADHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O5S/c1-10-9-11(2)18-15(17-10)19-16(20-26-4)21-27(23,24)13-8-6-5-7-12(13)14(22)25-3/h5-9H,1-4H3,(H2,17,18,19,20,21).
What are the key properties of methyl 2-[[[(4,6-dimethylpyrimidin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzoate?
methyl 2-[[[(4,6-dimethylpyrimidin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzoate has a molecular weight of 393.43 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[(4,6-dimethylpyrimidin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzoate is sourced from PubChem (CID 54196366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).