2-[[4-(dimethoxymethyl)-6-methylpyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid

C16H18N4O7S — CID 21274203

IUPAC2-[[4-(dimethoxymethyl)-6-methylpyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid
SMILESCOC(OC)c1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1
InChIInChI=1S/C16H18N4O7S/c1-9-8-11(14(26-2)27-3)18-15(17-9)19-16(23)20-28(24,25)12-7-5-4-6-10(12)13(21)22/h4-8,14H,1-3H3,(H,21,22)(H2,17,18,19,20,23)
InChIKeyGIQKGVQZOCATSK-UHFFFAOYSA-N
MW410.41 g/mol
LogP1.29
Rot. Bonds7

About 2-[[4-(dimethoxymethyl)-6-methylpyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid

2-[[4-(dimethoxymethyl)-6-methylpyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid (PubChem CID 21274203) has the molecular formula C16H18N4O7S and a molecular weight of 410.41 g/mol. Its IUPAC name is 2-[[4-(dimethoxymethyl)-6-methylpyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-(dimethoxymethyl)-6-methylpyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid
PubChem CID21274203
Molecular FormulaC16H18N4O7S
Molecular Weight410.41 g/mol
Exact Mass410.09
IUPAC Name2-[[4-(dimethoxymethyl)-6-methylpyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid
SMILESCOC(OC)c1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1
InChIInChI=1S/C16H18N4O7S/c1-9-8-11(14(26-2)27-3)18-15(17-9)19-16(23)20-28(24,25)12-7-5-4-6-10(12)13(21)22/h4-8,14H,1-3H3,(H,21,22)(H2,17,18,19,20,23)
InChIKeyGIQKGVQZOCATSK-UHFFFAOYSA-N
XLogP1.29
TPSA156.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid
CID 23177681
1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylurea
CID 1278810
1-(2-hydroxyphenyl)sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 14774716
2-[[4-chloro-6-(2-methoxyethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid
CID 57322325
methyl 2-[(4-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CID 19812309
lithium;hydride;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CID 173024581
1-[2-(dichloromethyl)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 13364616
CID 88509322
CID 88509322
methyl 2-[(2,6-dimethylpyrimidin-4-yl)carbamoylsulfamoyl]benzoate
CID 13176760
2-[(4-methoxy-6-methylpyridine-2-carbonyl)sulfamoyl]benzoic acid
CID 23002403
1-(4,6-dimethylpyrimidin-2-yl)-3-[(2-methylsulfonyl-3-pyridinyl)sulfonyl]urea
CID 15589809
methyl 2-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoate
CID 13176579

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethoxymethyl)-6-methylpyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid?
The IUPAC name of 2-[[4-(dimethoxymethyl)-6-methylpyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid (CID 21274203) is 2-[[4-(dimethoxymethyl)-6-methylpyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-(dimethoxymethyl)-6-methylpyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid?
The canonical SMILES for 2-[[4-(dimethoxymethyl)-6-methylpyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid is COC(OC)c1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[[4-(dimethoxymethyl)-6-methylpyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid?
The InChIKey is GIQKGVQZOCATSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O7S/c1-9-8-11(14(26-2)27-3)18-15(17-9)19-16(23)20-28(24,25)12-7-5-4-6-10(12)13(21)22/h4-8,14H,1-3H3,(H,21,22)(H2,17,18,19,20,23).
What are the key properties of 2-[[4-(dimethoxymethyl)-6-methylpyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid?
2-[[4-(dimethoxymethyl)-6-methylpyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid has a molecular weight of 410.41 g/mol, XLogP of 1.29, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethoxymethyl)-6-methylpyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid is sourced from PubChem (CID 21274203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).