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

C14H16N4O7S — CID 70554666

IUPAC2-[(1-hydroxy-4-methoxy-2-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid
SMILESCOC1=NC(C)(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)N(O)C=C1
InChIInChI=1S/C14H16N4O7S/c1-14(15-11(25-2)7-8-18(14)22)16-13(21)17-26(23,24)10-6-4-3-5-9(10)12(19)20/h3-8,22H,1-2H3,(H,19,20)(H2,16,17,21)
InChIKeyNLQSELXDBWKJRN-UHFFFAOYSA-N
MW384.37 g/mol
LogP0.31
Rot. Bonds4

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

2-[(1-hydroxy-4-methoxy-2-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid (PubChem CID 70554666) has the molecular formula C14H16N4O7S and a molecular weight of 384.37 g/mol. Its IUPAC name is 2-[(1-hydroxy-4-methoxy-2-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(1-hydroxy-4-methoxy-2-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid
PubChem CID70554666
Molecular FormulaC14H16N4O7S
Molecular Weight384.37 g/mol
Exact Mass384.07
IUPAC Name2-[(1-hydroxy-4-methoxy-2-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid
SMILESCOC1=NC(C)(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)N(O)C=C1
InChIInChI=1S/C14H16N4O7S/c1-14(15-11(25-2)7-8-18(14)22)16-13(21)17-26(23,24)10-6-4-3-5-9(10)12(19)20/h3-8,22H,1-2H3,(H,19,20)(H2,16,17,21)
InChIKeyNLQSELXDBWKJRN-UHFFFAOYSA-N
XLogP0.31
TPSA157.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-4-methoxy-2-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid?
The IUPAC name of 2-[(1-hydroxy-4-methoxy-2-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid (CID 70554666) is 2-[(1-hydroxy-4-methoxy-2-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-[(1-hydroxy-4-methoxy-2-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid?
The canonical SMILES for 2-[(1-hydroxy-4-methoxy-2-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid is COC1=NC(C)(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)N(O)C=C1.
What is the InChIKey of 2-[(1-hydroxy-4-methoxy-2-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid?
The InChIKey is NLQSELXDBWKJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O7S/c1-14(15-11(25-2)7-8-18(14)22)16-13(21)17-26(23,24)10-6-4-3-5-9(10)12(19)20/h3-8,22H,1-2H3,(H,19,20)(H2,16,17,21).
What are the key properties of 2-[(1-hydroxy-4-methoxy-2-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid?
2-[(1-hydroxy-4-methoxy-2-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid has a molecular weight of 384.37 g/mol, XLogP of 0.31, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-4-methoxy-2-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid is sourced from PubChem (CID 70554666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).