6-[(4,6-dimethoxypyrimidin-2-yl)methylcarbamoylsulfamoyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid

C16H20N4O7S — CID 70381459

IUPAC6-[(4,6-dimethoxypyrimidin-2-yl)methylcarbamoylsulfamoyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCOc1cc(OC)nc(CNC(=O)NS(=O)(=O)C2(C)C=CC=CC2C(=O)O)n1
InChIInChI=1S/C16H20N4O7S/c1-16(7-5-4-6-10(16)14(21)22)28(24,25)20-15(23)17-9-11-18-12(26-2)8-13(19-11)27-3/h4-8,10H,9H2,1-3H3,(H,21,22)(H2,17,20,23)
InChIKeyDBNOPGOPMZCLLH-UHFFFAOYSA-N
MW412.42 g/mol
LogP0.21
Rot. Bonds7

About 6-[(4,6-dimethoxypyrimidin-2-yl)methylcarbamoylsulfamoyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid

6-[(4,6-dimethoxypyrimidin-2-yl)methylcarbamoylsulfamoyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 70381459) has the molecular formula C16H20N4O7S and a molecular weight of 412.42 g/mol. Its IUPAC name is 6-[(4,6-dimethoxypyrimidin-2-yl)methylcarbamoylsulfamoyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(4,6-dimethoxypyrimidin-2-yl)methylcarbamoylsulfamoyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID70381459
Molecular FormulaC16H20N4O7S
Molecular Weight412.42 g/mol
Exact Mass412.11
IUPAC Name6-[(4,6-dimethoxypyrimidin-2-yl)methylcarbamoylsulfamoyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCOc1cc(OC)nc(CNC(=O)NS(=O)(=O)C2(C)C=CC=CC2C(=O)O)n1
InChIInChI=1S/C16H20N4O7S/c1-16(7-5-4-6-10(16)14(21)22)28(24,25)20-15(23)17-9-11-18-12(26-2)8-13(19-11)27-3/h4-8,10H,9H2,1-3H3,(H,21,22)(H2,17,20,23)
InChIKeyDBNOPGOPMZCLLH-UHFFFAOYSA-N
XLogP0.21
TPSA156.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[(4,6-dimethoxypyrimidin-2-yl)methylcarbamoylsulfamoyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid with MolForge

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Related Compounds

6-[[4-(1-carboxyethoxy)-6-methyl-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 70510934
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
3-(4,6-dimethoxypyrimidin-2-yl)-2-methylpropanoic acid
CID 105483713
4,6-dimethoxy-N-methylsulfonylpyrimidine-2-carboxamide;methane
CID 159487000
6-(4-chloro-6-methoxypyrimidin-2-yl)-6-hydroxycyclohexa-2,4-diene-1-carboxamide
CID 87643000
4-[(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-3-methylbutanoic acid
CID 67866584
6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 67238037
tert-butyl 2-(4,6-dimethoxypyrimidin-2-yl)acetate
CID 133060482
1-[(4-methoxy-6-methylpyrimidin-2-yl)methoxy]-3-(2-methylsulfonylphenyl)sulfonylurea
CID 88751537
(4,6-dimethoxypyrimidin-2-yl) methyl carbonate
CID 67674533
1-(4,6-dimethoxypyrimidin-2-yl)pentan-2-one
CID 115355584
methyl 2-[(4,6-dimethoxypyrimidin-2-yl)methoxy]-4-methylpyridine-3-carboxylate
CID 139847744

Frequently Asked Questions

What is the IUPAC name of 6-[(4,6-dimethoxypyrimidin-2-yl)methylcarbamoylsulfamoyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-[(4,6-dimethoxypyrimidin-2-yl)methylcarbamoylsulfamoyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid (CID 70381459) is 6-[(4,6-dimethoxypyrimidin-2-yl)methylcarbamoylsulfamoyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-[(4,6-dimethoxypyrimidin-2-yl)methylcarbamoylsulfamoyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-[(4,6-dimethoxypyrimidin-2-yl)methylcarbamoylsulfamoyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid is COc1cc(OC)nc(CNC(=O)NS(=O)(=O)C2(C)C=CC=CC2C(=O)O)n1.
What is the InChIKey of 6-[(4,6-dimethoxypyrimidin-2-yl)methylcarbamoylsulfamoyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is DBNOPGOPMZCLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O7S/c1-16(7-5-4-6-10(16)14(21)22)28(24,25)20-15(23)17-9-11-18-12(26-2)8-13(19-11)27-3/h4-8,10H,9H2,1-3H3,(H,21,22)(H2,17,20,23).
What are the key properties of 6-[(4,6-dimethoxypyrimidin-2-yl)methylcarbamoylsulfamoyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
6-[(4,6-dimethoxypyrimidin-2-yl)methylcarbamoylsulfamoyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 412.42 g/mol, XLogP of 0.21, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,6-dimethoxypyrimidin-2-yl)methylcarbamoylsulfamoyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 70381459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).