4-amino-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylbenzamide

C16H20N6O6S — CID 10862795

IUPAC4-amino-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylbenzamide
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(N)ccc2C(=O)N(C)C)n1
InChIInChI=1S/C16H20N6O6S/c1-22(2)14(23)10-6-5-9(17)7-11(10)29(25,26)21-16(24)20-15-18-12(27-3)8-13(19-15)28-4/h5-8H,17H2,1-4H3,(H2,18,19,20,21,24)
InChIKeyDABUZOZWMXEZGZ-UHFFFAOYSA-N
MW424.44 g/mol
LogP0.29
Rot. Bonds6

About 4-amino-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylbenzamide

4-amino-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylbenzamide (PubChem CID 10862795) has the molecular formula C16H20N6O6S and a molecular weight of 424.44 g/mol. Its IUPAC name is 4-amino-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-amino-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylbenzamide
PubChem CID10862795
Molecular FormulaC16H20N6O6S
Molecular Weight424.44 g/mol
Exact Mass424.12
IUPAC Name4-amino-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylbenzamide
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(N)ccc2C(=O)N(C)C)n1
InChIInChI=1S/C16H20N6O6S/c1-22(2)14(23)10-6-5-9(17)7-11(10)29(25,26)21-16(24)20-15-18-12(27-3)8-13(19-15)28-4/h5-8H,17H2,1-4H3,(H2,18,19,20,21,24)
InChIKeyDABUZOZWMXEZGZ-UHFFFAOYSA-N
XLogP0.29
TPSA165.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-amino-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylbenzamide (CID 10862795) is 4-amino-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-amino-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-amino-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylbenzamide is COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(N)ccc2C(=O)N(C)C)n1.
What is the InChIKey of 4-amino-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylbenzamide?
The InChIKey is DABUZOZWMXEZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O6S/c1-22(2)14(23)10-6-5-9(17)7-11(10)29(25,26)21-16(24)20-15-18-12(27-3)8-13(19-15)28-4/h5-8H,17H2,1-4H3,(H2,18,19,20,21,24).
What are the key properties of 4-amino-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylbenzamide?
4-amino-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylbenzamide has a molecular weight of 424.44 g/mol, XLogP of 0.29, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 10862795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).