2-[(1-hydroxy-4-methoxy-6-methylpyrimidin-2-ylidene)carbamoylsulfamoyl]benzoic acid

C14H14N4O7S — CID 70552234

IUPAC2-[(1-hydroxy-4-methoxy-6-methylpyrimidin-2-ylidene)carbamoylsulfamoyl]benzoic acid
SMILESCOc1cc(C)n(O)c(=NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1
InChIInChI=1S/C14H14N4O7S/c1-8-7-11(25-2)15-13(18(8)22)16-14(21)17-26(23,24)10-6-4-3-5-9(10)12(19)20/h3-7,22H,1-2H3,(H,17,21)(H,19,20)
InChIKeyNAJSMRIZSKNJSZ-UHFFFAOYSA-N
MW382.35 g/mol
LogP0.13
Rot. Bonds4

About 2-[(1-hydroxy-4-methoxy-6-methylpyrimidin-2-ylidene)carbamoylsulfamoyl]benzoic acid

2-[(1-hydroxy-4-methoxy-6-methylpyrimidin-2-ylidene)carbamoylsulfamoyl]benzoic acid (PubChem CID 70552234) has the molecular formula C14H14N4O7S and a molecular weight of 382.35 g/mol. Its IUPAC name is 2-[(1-hydroxy-4-methoxy-6-methylpyrimidin-2-ylidene)carbamoylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(1-hydroxy-4-methoxy-6-methylpyrimidin-2-ylidene)carbamoylsulfamoyl]benzoic acid
PubChem CID70552234
Molecular FormulaC14H14N4O7S
Molecular Weight382.35 g/mol
Exact Mass382.06
IUPAC Name2-[(1-hydroxy-4-methoxy-6-methylpyrimidin-2-ylidene)carbamoylsulfamoyl]benzoic acid
SMILESCOc1cc(C)n(O)c(=NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1
InChIInChI=1S/C14H14N4O7S/c1-8-7-11(25-2)15-13(18(8)22)16-14(21)17-26(23,24)10-6-4-3-5-9(10)12(19)20/h3-7,22H,1-2H3,(H,17,21)(H,19,20)
InChIKeyNAJSMRIZSKNJSZ-UHFFFAOYSA-N
XLogP0.13
TPSA160.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Analyze 2-[(1-hydroxy-4-methoxy-6-methylpyrimidin-2-ylidene)carbamoylsulfamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-methoxy-6-methylpyridine-2-carbonyl)sulfamoyl]benzoic acid
CID 23002403
2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid
CID 23177681
2-[(6-chloro-4-methoxypyridine-2-carbonyl)sulfamoyl]benzoic acid
CID 23002380
2-[[4-(dimethoxymethyl)-6-methylpyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid
CID 21274203
2-[(1-hydroxy-4-methoxy-2-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid
CID 70554666
2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 19418320
1-(4,6-dimethoxypyrimidin-2-yl)-1-methyl-3-(2-methylsulfonylphenyl)sulfonylurea
CID 13093971
ethyl 2-[(4-fluoro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 14721641
2-(fluorosulfamoyl)benzoic acid
CID 87516154
1-[(4-methoxy-6-methylpyrimidin-2-yl)methoxy]-3-(2-methylsulfonylphenyl)sulfonylurea
CID 88751537
2-(ethylsulfamoyl)benzoic acid
CID 18725198
2-[[4-chloro-1-(difluoromethyl)-6-methoxy-2H-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid
CID 70130344

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-4-methoxy-6-methylpyrimidin-2-ylidene)carbamoylsulfamoyl]benzoic acid?
The IUPAC name of 2-[(1-hydroxy-4-methoxy-6-methylpyrimidin-2-ylidene)carbamoylsulfamoyl]benzoic acid (CID 70552234) is 2-[(1-hydroxy-4-methoxy-6-methylpyrimidin-2-ylidene)carbamoylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-[(1-hydroxy-4-methoxy-6-methylpyrimidin-2-ylidene)carbamoylsulfamoyl]benzoic acid?
The canonical SMILES for 2-[(1-hydroxy-4-methoxy-6-methylpyrimidin-2-ylidene)carbamoylsulfamoyl]benzoic acid is COc1cc(C)n(O)c(=NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[(1-hydroxy-4-methoxy-6-methylpyrimidin-2-ylidene)carbamoylsulfamoyl]benzoic acid?
The InChIKey is NAJSMRIZSKNJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O7S/c1-8-7-11(25-2)15-13(18(8)22)16-14(21)17-26(23,24)10-6-4-3-5-9(10)12(19)20/h3-7,22H,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 2-[(1-hydroxy-4-methoxy-6-methylpyrimidin-2-ylidene)carbamoylsulfamoyl]benzoic acid?
2-[(1-hydroxy-4-methoxy-6-methylpyrimidin-2-ylidene)carbamoylsulfamoyl]benzoic acid has a molecular weight of 382.35 g/mol, XLogP of 0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-4-methoxy-6-methylpyrimidin-2-ylidene)carbamoylsulfamoyl]benzoic acid is sourced from PubChem (CID 70552234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).