2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethyl-4-nitrobenzamide;ethyl acetate

C20H26N6O10S — CID 160951420

IUPAC2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethyl-4-nitrobenzamide;ethyl acetate
SMILESCCOC(C)=O.COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C(=O)N(C)C)n1
InChIInChI=1S/C16H18N6O8S.C4H8O2/c1-21(2)14(23)10-6-5-9(22(25)26)7-11(10)31(27,28)20-16(24)19-15-17-12(29-3)8-13(18-15)30-4;1-3-6-4(2)5/h5-8H,1-4H3,(H2,17,18,19,20,24);3H2,1-2H3
InChIKeySVUSWOANMGIISY-UHFFFAOYSA-N
MW542.53 g/mol
LogP1.18
Rot. Bonds8

About 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethyl-4-nitrobenzamide;ethyl acetate

2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethyl-4-nitrobenzamide;ethyl acetate (PubChem CID 160951420) has the molecular formula C20H26N6O10S and a molecular weight of 542.53 g/mol. Its IUPAC name is 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethyl-4-nitrobenzamide;ethyl acetate.

Molecular Properties

Compound Name2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethyl-4-nitrobenzamide;ethyl acetate
PubChem CID160951420
Molecular FormulaC20H26N6O10S
Molecular Weight542.53 g/mol
Exact Mass542.14
IUPAC Name2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethyl-4-nitrobenzamide;ethyl acetate
SMILESCCOC(C)=O.COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C(=O)N(C)C)n1
InChIInChI=1S/C16H18N6O8S.C4H8O2/c1-21(2)14(23)10-6-5-9(22(25)26)7-11(10)31(27,28)20-16(24)19-15-17-12(29-3)8-13(18-15)30-4;1-3-6-4(2)5/h5-8H,1-4H3,(H2,17,18,19,20,24);3H2,1-2H3
InChIKeySVUSWOANMGIISY-UHFFFAOYSA-N
XLogP1.18
TPSA209.26 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.53
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethyl-4-nitrobenzamide;ethyl acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[(4-fluoro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-nitrobenzoate
CID 3094128
2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide
CID 87380059
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate
CID 87496620
ethyl 2-[(4-fluoro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 14721641
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(methylsulfanylmethyl)phenyl]sulfonylurea
CID 13057427
ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methoxypyrazole-4-carboxylate
CID 139620302
5-(bromomethyl)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid
CID 19819265
1-[2-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 18934189
1-(2-hydroxyphenyl)sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 14774716
ethyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CID 21473150
2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 19418320
1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide
CID 67709902

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethyl-4-nitrobenzamide;ethyl acetate?
The IUPAC name of 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethyl-4-nitrobenzamide;ethyl acetate (CID 160951420) is 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethyl-4-nitrobenzamide;ethyl acetate.
What is the SMILES notation for 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethyl-4-nitrobenzamide;ethyl acetate?
The canonical SMILES for 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethyl-4-nitrobenzamide;ethyl acetate is CCOC(C)=O.COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C(=O)N(C)C)n1.
What is the InChIKey of 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethyl-4-nitrobenzamide;ethyl acetate?
The InChIKey is SVUSWOANMGIISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O8S.C4H8O2/c1-21(2)14(23)10-6-5-9(22(25)26)7-11(10)31(27,28)20-16(24)19-15-17-12(29-3)8-13(18-15)30-4;1-3-6-4(2)5/h5-8H,1-4H3,(H2,17,18,19,20,24);3H2,1-2H3.
What are the key properties of 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethyl-4-nitrobenzamide;ethyl acetate?
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethyl-4-nitrobenzamide;ethyl acetate has a molecular weight of 542.53 g/mol, XLogP of 1.18, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethyl-4-nitrobenzamide;ethyl acetate is sourced from PubChem (CID 160951420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).