2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate

C15H15N4O7S- — CID 19418318

IUPAC2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)[O-])n1
InChIInChI=1S/C15H16N4O7S/c1-25-11-7-12(26-2)17-14(16-11)18-15(22)19-27(23,24)8-9-5-3-4-6-10(9)13(20)21/h3-7H,8H2,1-2H3,(H,20,21)(H2,16,17,18,19,22)/p-1
InChIKeyPPWBRCCBKOWDNB-UHFFFAOYSA-M
MW395.37 g/mol
LogP-0.49
Rot. Bonds7

About 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate

2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate (PubChem CID 19418318) has the molecular formula C15H15N4O7S- and a molecular weight of 395.37 g/mol. Its IUPAC name is 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate.

Molecular Properties

Compound Name2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate
PubChem CID19418318
Molecular FormulaC15H15N4O7S-
Molecular Weight395.37 g/mol
Exact Mass395.07
IUPAC Name2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)[O-])n1
InChIInChI=1S/C15H16N4O7S/c1-25-11-7-12(26-2)17-14(16-11)18-15(22)19-27(23,24)8-9-5-3-4-6-10(9)13(20)21/h3-7H,8H2,1-2H3,(H,20,21)(H2,16,17,18,19,22)/p-1
InChIKeyPPWBRCCBKOWDNB-UHFFFAOYSA-M
XLogP-0.49
TPSA159.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 19418320
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoic acid;6-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid
CID 67764279
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(methylsulfanylmethyl)phenyl]sulfonylurea
CID 13057427
methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]benzoate
CID 13456603
1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate
CID 67383993
1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-ethylsulfonylphenyl)sulfonylurea
CID 154343693
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]pyridine-3-carboxylic acid
CID 19390517
1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[(2-nitrophenyl)methylsulfonyl]urea
CID 13282691
phenyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate
CID 155521795
1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea
CID 19607508
2,2,2-trifluoroethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate
CID 15616174
1-(4,6-dimethoxypyrimidin-2-yl)-3-imidazo[1,2-a]pyridin-3-ylsulfonylurea
CID 14421814

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate?
The IUPAC name of 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate (CID 19418318) is 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate.
What is the SMILES notation for 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate?
The canonical SMILES for 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate is COc1cc(OC)nc(NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)[O-])n1.
What is the InChIKey of 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate?
The InChIKey is PPWBRCCBKOWDNB-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16N4O7S/c1-25-11-7-12(26-2)17-14(16-11)18-15(22)19-27(23,24)8-9-5-3-4-6-10(9)13(20)21/h3-7H,8H2,1-2H3,(H,20,21)(H2,16,17,18,19,22)/p-1.
What are the key properties of 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate?
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate has a molecular weight of 395.37 g/mol, XLogP of -0.49, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate is sourced from PubChem (CID 19418318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).