3-[[4-(3-aminopropoxy)-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid

C23H26N4O5S — CID 163242967

IUPAC3-[[4-(3-aminopropoxy)-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid
SMILESCc1cccc(C)c1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(OCCCN)c1C
InChIInChI=1S/C23H26N4O5S/c1-14-7-4-8-15(2)19(14)20-16(3)21(32-12-6-11-24)26-23(25-20)27-33(30,31)18-10-5-9-17(13-18)22(28)29/h4-5,7-10,13H,6,11-12,24H2,1-3H3,(H,28,29)(H,25,26,27)
InChIKeyULGJAYZWUOJSTA-UHFFFAOYSA-N
MW470.55 g/mol
LogP3.30
Rot. Bonds9

About 3-[[4-(3-aminopropoxy)-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid

3-[[4-(3-aminopropoxy)-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 163242967) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is 3-[[4-(3-aminopropoxy)-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(3-aminopropoxy)-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid
PubChem CID163242967
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC Name3-[[4-(3-aminopropoxy)-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid
SMILESCc1cccc(C)c1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(OCCCN)c1C
InChIInChI=1S/C23H26N4O5S/c1-14-7-4-8-15(2)19(14)20-16(3)21(32-12-6-11-24)26-23(25-20)27-33(30,31)18-10-5-9-17(13-18)22(28)29/h4-5,7-10,13H,6,11-12,24H2,1-3H3,(H,28,29)(H,25,26,27)
InChIKeyULGJAYZWUOJSTA-UHFFFAOYSA-N
XLogP3.30
TPSA144.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[4-(3-aminopropoxy)-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]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

3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 176655676
3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-cyclopropyl-6-methylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243247
3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-5-methyl-6-[2-methyl-6-(oxan-4-ylmethyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243129
3-[[4-[(2R)-2-amino-3-ethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 169233172
3-[[4-[(4-tert-butylphenyl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163246942
3-[[4-[(2R)-2-amino-3-cyclopropylpropoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243722
3-[[4-[2-(2,2-dimethylpropyl)-6-methylphenyl]-6-[(2R)-2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243398
3-[[4-[(2R)-2-amino-4-fluoro-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163244330
methyl 3-[[4-chloro-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoate
CID 163242970
3-[[4-[2-(4-tert-butylphenyl)-2-(methylamino)ethoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163244845
3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2,3,6-trimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243494
3-[[4-(2-amino-4,4-dimethylpentoxy)-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 163243219

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-aminopropoxy)-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[4-(3-aminopropoxy)-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid (CID 163242967) is 3-[[4-(3-aminopropoxy)-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[4-(3-aminopropoxy)-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[4-(3-aminopropoxy)-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid is Cc1cccc(C)c1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(OCCCN)c1C.
What is the InChIKey of 3-[[4-(3-aminopropoxy)-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid?
The InChIKey is ULGJAYZWUOJSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-14-7-4-8-15(2)19(14)20-16(3)21(32-12-6-11-24)26-23(25-20)27-33(30,31)18-10-5-9-17(13-18)22(28)29/h4-5,7-10,13H,6,11-12,24H2,1-3H3,(H,28,29)(H,25,26,27).
What are the key properties of 3-[[4-(3-aminopropoxy)-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid?
3-[[4-(3-aminopropoxy)-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 470.55 g/mol, XLogP of 3.30, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-aminopropoxy)-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 163242967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).