4-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1H-pyridin-3-yl)methylideneamino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide

C20H18N6O6S — CID 3120738

IUPAC4-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1H-pyridin-3-yl)methylideneamino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(/N=C/c3c(O)[nH]c(=O)c(C#N)c3C)cc2)nc(OC)n1
InChIInChI=1S/C20H18N6O6S/c1-11-14(9-21)18(27)25-19(28)15(11)10-22-12-4-6-13(7-5-12)33(29,30)26-16-8-17(31-2)24-20(23-16)32-3/h4-8,10H,1-3H3,(H,23,24,26)(H2,25,27,28)/b22-10+
InChIKeyXLHQUQWQKARPLZ-LSHDLFTRSA-N
MW470.47 g/mol
LogP1.62
Rot. Bonds7

About 4-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1H-pyridin-3-yl)methylideneamino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide

4-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1H-pyridin-3-yl)methylideneamino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide (PubChem CID 3120738) has the molecular formula C20H18N6O6S and a molecular weight of 470.47 g/mol. Its IUPAC name is 4-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1H-pyridin-3-yl)methylideneamino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1H-pyridin-3-yl)methylideneamino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
PubChem CID3120738
Molecular FormulaC20H18N6O6S
Molecular Weight470.47 g/mol
Exact Mass470.10
IUPAC Name4-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1H-pyridin-3-yl)methylideneamino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(/N=C/c3c(O)[nH]c(=O)c(C#N)c3C)cc2)nc(OC)n1
InChIInChI=1S/C20H18N6O6S/c1-11-14(9-21)18(27)25-19(28)15(11)10-22-12-4-6-13(7-5-12)33(29,30)26-16-8-17(31-2)24-20(23-16)32-3/h4-8,10H,1-3H3,(H,23,24,26)(H2,25,27,28)/b22-10+
InChIKeyXLHQUQWQKARPLZ-LSHDLFTRSA-N
XLogP1.62
TPSA179.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dimethoxypyrimidin-4-yl)-4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 1104359
N-(2,6-dimethoxypyrimidin-4-yl)-4-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 137074172
6-hydroxy-4-methyl-2-oxo-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]-1H-pyridine-3-carbonitrile
CID 3545752
N-(2,6-dimethoxypyrimidin-4-yl)-4-(2,5-dioxopyrrol-1-yl)benzenesulfonamide
CID 1116833
1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)thiourea
CID 4985480
ethyl (2Z)-2-cyano-2-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]hydrazinylidene]acetate
CID 6285525
N-(2,6-dimethoxypyrimidin-4-yl)-4-(ethylsulfonylamino)benzenesulfonamide
CID 22203987
5-[(4-bromo-2-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 4166133
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2,2-dimethylpropanamide
CID 1040326
N-(2,6-dimethoxypyrimidin-4-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-yl)amino]benzenesulfonamide
CID 58398247
trisodium;1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]-N-(1-sulfoethyl)anilino]ethanesulfonic acid
CID 121232505
4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide
CID 171977564

Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1H-pyridin-3-yl)methylideneamino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide?
The IUPAC name of 4-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1H-pyridin-3-yl)methylideneamino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide (CID 3120738) is 4-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1H-pyridin-3-yl)methylideneamino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1H-pyridin-3-yl)methylideneamino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1H-pyridin-3-yl)methylideneamino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide is COc1cc(NS(=O)(=O)c2ccc(/N=C/c3c(O)[nH]c(=O)c(C#N)c3C)cc2)nc(OC)n1.
What is the InChIKey of 4-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1H-pyridin-3-yl)methylideneamino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide?
The InChIKey is XLHQUQWQKARPLZ-LSHDLFTRSA-N. The full InChI is InChI=1S/C20H18N6O6S/c1-11-14(9-21)18(27)25-19(28)15(11)10-22-12-4-6-13(7-5-12)33(29,30)26-16-8-17(31-2)24-20(23-16)32-3/h4-8,10H,1-3H3,(H,23,24,26)(H2,25,27,28)/b22-10+.
What are the key properties of 4-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1H-pyridin-3-yl)methylideneamino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide?
4-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1H-pyridin-3-yl)methylideneamino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide has a molecular weight of 470.47 g/mol, XLogP of 1.62, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1H-pyridin-3-yl)methylideneamino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 3120738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).