methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(dimethylaminomethylideneamino)benzoate

C18H22N6O7S — CID 11016088

IUPACmethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(dimethylaminomethylideneamino)benzoate
SMILESCOC(=O)c1ccc(/N=C/N(C)C)cc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
InChIInChI=1S/C18H22N6O7S/c1-24(2)10-19-11-6-7-12(16(25)31-5)13(8-11)32(27,28)23-18(26)22-17-20-14(29-3)9-15(21-17)30-4/h6-10H,1-5H3,(H2,20,21,22,23,26)/b19-10+
InChIKeyUGOBHBBZBOCOAY-VXLYETTFSA-N
MW466.48 g/mol
LogP1.01
Rot. Bonds8

About methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(dimethylaminomethylideneamino)benzoate

methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(dimethylaminomethylideneamino)benzoate (PubChem CID 11016088) has the molecular formula C18H22N6O7S and a molecular weight of 466.48 g/mol. Its IUPAC name is methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(dimethylaminomethylideneamino)benzoate.

Molecular Properties

Compound Namemethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(dimethylaminomethylideneamino)benzoate
PubChem CID11016088
Molecular FormulaC18H22N6O7S
Molecular Weight466.48 g/mol
Exact Mass466.13
IUPAC Namemethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(dimethylaminomethylideneamino)benzoate
SMILESCOC(=O)c1ccc(/N=C/N(C)C)cc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
InChIInChI=1S/C18H22N6O7S/c1-24(2)10-19-11-6-7-12(16(25)31-5)13(8-11)32(27,28)23-18(26)22-17-20-14(29-3)9-15(21-17)30-4/h6-10H,1-5H3,(H2,20,21,22,23,26)/b19-10+
InChIKeyUGOBHBBZBOCOAY-VXLYETTFSA-N
XLogP1.01
TPSA161.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(dimethylaminomethylideneamino)benzoate?
The IUPAC name of methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(dimethylaminomethylideneamino)benzoate (CID 11016088) is methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(dimethylaminomethylideneamino)benzoate.
What is the SMILES notation for methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(dimethylaminomethylideneamino)benzoate?
The canonical SMILES for methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(dimethylaminomethylideneamino)benzoate is COC(=O)c1ccc(/N=C/N(C)C)cc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1.
What is the InChIKey of methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(dimethylaminomethylideneamino)benzoate?
The InChIKey is UGOBHBBZBOCOAY-VXLYETTFSA-N. The full InChI is InChI=1S/C18H22N6O7S/c1-24(2)10-19-11-6-7-12(16(25)31-5)13(8-11)32(27,28)23-18(26)22-17-20-14(29-3)9-15(21-17)30-4/h6-10H,1-5H3,(H2,20,21,22,23,26)/b19-10+.
What are the key properties of methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(dimethylaminomethylideneamino)benzoate?
methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(dimethylaminomethylideneamino)benzoate has a molecular weight of 466.48 g/mol, XLogP of 1.01, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(dimethylaminomethylideneamino)benzoate is sourced from PubChem (CID 11016088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).