methyl 2-[[(methoxyamino)-[(4-methoxy-6-methylpyrimidin-2-yl)amino]methylidene]amino]sulfonylbenzoate

C16H19N5O6S — CID 54341821

IUPACmethyl 2-[[(methoxyamino)-[(4-methoxy-6-methylpyrimidin-2-yl)amino]methylidene]amino]sulfonylbenzoate
SMILESCONC(=NS(=O)(=O)c1ccccc1C(=O)OC)Nc1nc(C)cc(OC)n1
InChIInChI=1S/C16H19N5O6S/c1-10-9-13(25-2)18-15(17-10)19-16(20-27-4)21-28(23,24)12-8-6-5-7-11(12)14(22)26-3/h5-9H,1-4H3,(H2,17,18,19,20,21)
InChIKeyTZMPBUHOWGFWET-UHFFFAOYSA-N
MW409.42 g/mol
LogP0.89
Rot. Bonds6

About methyl 2-[[(methoxyamino)-[(4-methoxy-6-methylpyrimidin-2-yl)amino]methylidene]amino]sulfonylbenzoate

methyl 2-[[(methoxyamino)-[(4-methoxy-6-methylpyrimidin-2-yl)amino]methylidene]amino]sulfonylbenzoate (PubChem CID 54341821) has the molecular formula C16H19N5O6S and a molecular weight of 409.42 g/mol. Its IUPAC name is methyl 2-[[(methoxyamino)-[(4-methoxy-6-methylpyrimidin-2-yl)amino]methylidene]amino]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[(methoxyamino)-[(4-methoxy-6-methylpyrimidin-2-yl)amino]methylidene]amino]sulfonylbenzoate
PubChem CID54341821
Molecular FormulaC16H19N5O6S
Molecular Weight409.42 g/mol
Exact Mass409.11
IUPAC Namemethyl 2-[[(methoxyamino)-[(4-methoxy-6-methylpyrimidin-2-yl)amino]methylidene]amino]sulfonylbenzoate
SMILESCONC(=NS(=O)(=O)c1ccccc1C(=O)OC)Nc1nc(C)cc(OC)n1
InChIInChI=1S/C16H19N5O6S/c1-10-9-13(25-2)18-15(17-10)19-16(20-27-4)21-28(23,24)12-8-6-5-7-11(12)14(22)26-3/h5-9H,1-4H3,(H2,17,18,19,20,21)
InChIKeyTZMPBUHOWGFWET-UHFFFAOYSA-N
XLogP0.89
TPSA141.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

methyl 2-[[[(4,6-dimethylpyrimidin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzoate
CID 54196366
N-(4-chloro-6-methoxypyrimidin-2-yl)-N'-(2-ethoxycarbonylphenyl)sulfonylcarbamimidate
CID 162370964
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
1-(2-hydroxyphenyl)sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 14774716
1-(4-methoxy-6-methylpyrimidin-2-yl)-2-(4-methylphenyl)sulfonylguanidine
CID 15890365
methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]benzoate
CID 13456603
1-[2-(dichloromethyl)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 13364616
1-(4,6-dimethoxypyrimidin-2-yl)-3-sulfonylurea;methyl 2-methylbenzoate
CID 87832395
methyl 5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl-pyridin-2-ylsulfamoyl]-1H-pyrazole-4-carboxylate
CID 70474196
2-hydrazinyl-N-(4-methoxy-6-methylpyrimidin-2-yl)benzenesulfonamide
CID 107601008
2-hydrazinyl-N-(4-methoxy-6-methylpyrimidin-2-yl)-2-oxoacetamide
CID 107602431

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(methoxyamino)-[(4-methoxy-6-methylpyrimidin-2-yl)amino]methylidene]amino]sulfonylbenzoate?
The IUPAC name of methyl 2-[[(methoxyamino)-[(4-methoxy-6-methylpyrimidin-2-yl)amino]methylidene]amino]sulfonylbenzoate (CID 54341821) is methyl 2-[[(methoxyamino)-[(4-methoxy-6-methylpyrimidin-2-yl)amino]methylidene]amino]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[[(methoxyamino)-[(4-methoxy-6-methylpyrimidin-2-yl)amino]methylidene]amino]sulfonylbenzoate?
The canonical SMILES for methyl 2-[[(methoxyamino)-[(4-methoxy-6-methylpyrimidin-2-yl)amino]methylidene]amino]sulfonylbenzoate is CONC(=NS(=O)(=O)c1ccccc1C(=O)OC)Nc1nc(C)cc(OC)n1.
What is the InChIKey of methyl 2-[[(methoxyamino)-[(4-methoxy-6-methylpyrimidin-2-yl)amino]methylidene]amino]sulfonylbenzoate?
The InChIKey is TZMPBUHOWGFWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O6S/c1-10-9-13(25-2)18-15(17-10)19-16(20-27-4)21-28(23,24)12-8-6-5-7-11(12)14(22)26-3/h5-9H,1-4H3,(H2,17,18,19,20,21).
What are the key properties of methyl 2-[[(methoxyamino)-[(4-methoxy-6-methylpyrimidin-2-yl)amino]methylidene]amino]sulfonylbenzoate?
methyl 2-[[(methoxyamino)-[(4-methoxy-6-methylpyrimidin-2-yl)amino]methylidene]amino]sulfonylbenzoate has a molecular weight of 409.42 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(methoxyamino)-[(4-methoxy-6-methylpyrimidin-2-yl)amino]methylidene]amino]sulfonylbenzoate is sourced from PubChem (CID 54341821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).