1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)sulfamoyl]urea

C13H16N6O7S — CID 21478088

IUPAC1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)sulfamoyl]urea
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)NN2C(=O)C(C)=C(C)C2=O)n1
InChIInChI=1S/C13H16N6O7S/c1-6-7(2)11(21)19(10(6)20)18-27(23,24)17-13(22)16-12-14-8(25-3)5-9(15-12)26-4/h5,18H,1-4H3,(H2,14,15,16,17,22)
InChIKeyOFNXZNOBCALDNI-UHFFFAOYSA-N
MW400.37 g/mol
LogP-0.93
Rot. Bonds6

About 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)sulfamoyl]urea

1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)sulfamoyl]urea (PubChem CID 21478088) has the molecular formula C13H16N6O7S and a molecular weight of 400.37 g/mol. Its IUPAC name is 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)sulfamoyl]urea.

Molecular Properties

Compound Name1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)sulfamoyl]urea
PubChem CID21478088
Molecular FormulaC13H16N6O7S
Molecular Weight400.37 g/mol
Exact Mass400.08
IUPAC Name1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)sulfamoyl]urea
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)NN2C(=O)C(C)=C(C)C2=O)n1
InChIInChI=1S/C13H16N6O7S/c1-6-7(2)11(21)19(10(6)20)18-27(23,24)17-13(22)16-12-14-8(25-3)5-9(15-12)26-4/h5,18H,1-4H3,(H2,14,15,16,17,22)
InChIKeyOFNXZNOBCALDNI-UHFFFAOYSA-N
XLogP-0.93
TPSA168.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]benzoate
CID 13456603
1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea
CID 19607508
1-(4,6-dimethoxypyrimidin-2-yl)-3-hydroxyurea
CID 134822106
1-(3-chloro-1,4-dimethylpyrazol-5-yl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 91269857
ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methoxypyrazole-4-carboxylate
CID 139620302
1-[[4-(2-chloroethynyl)phenyl]sulfamoyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 67617684
3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]-N-methylbenzamide
CID 139894727
ethyl 1-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-3H-pyrazole-4-carboxylate
CID 19044098
3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]indole-1-carboxylic acid
CID 70416029
1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-[methyl(methylsulfonyl)amino]prop-2-enylsulfonyl]urea
CID 174284655
1-(4,6-dimethoxypyrimidin-2-yl)-3-(3-methyl-1-oxidopyridin-1-ium-2-yl)sulfonylurea
CID 19866062
1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-ethylsulfonylphenyl)sulfonylurea
CID 154343693

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)sulfamoyl]urea?
The IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)sulfamoyl]urea (CID 21478088) is 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)sulfamoyl]urea.
What is the SMILES notation for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)sulfamoyl]urea?
The canonical SMILES for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)sulfamoyl]urea is COc1cc(OC)nc(NC(=O)NS(=O)(=O)NN2C(=O)C(C)=C(C)C2=O)n1.
What is the InChIKey of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)sulfamoyl]urea?
The InChIKey is OFNXZNOBCALDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O7S/c1-6-7(2)11(21)19(10(6)20)18-27(23,24)17-13(22)16-12-14-8(25-3)5-9(15-12)26-4/h5,18H,1-4H3,(H2,14,15,16,17,22).
What are the key properties of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)sulfamoyl]urea?
1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)sulfamoyl]urea has a molecular weight of 400.37 g/mol, XLogP of -0.93, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)sulfamoyl]urea is sourced from PubChem (CID 21478088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).