[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]azanium

C20H21N6O4S3+ — CID 5211074

About [4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]azanium

[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]azanium (PubChem CID 5211074) has the molecular formula C20H21N6O4S3+ and a molecular weight of 505.63 g/mol. Its IUPAC name is [4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]azanium.

Molecular Properties

• Compound Name: [4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]azanium
• PubChem CID: 5211074
• Molecular Formula: C20H21N6O4S3+
• Molecular Weight: 505.63 g/mol
• Exact Mass: 505.08
• IUPAC Name: [4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]azanium
• SMILES: COc1cc(NS(=O)(=O)c2ccc([NH2+]c3nc(-c4sc(C)nc4C)cs3)cc2)nc(OC)n1
• InChI: InChI=1S/C20H20N6O4S3/c1-11-18(32-12(2)21-11)15-10-31-20(23-15)22-13-5-7-14(8-6-13)33(27,28)26-16-9-17(29-3)25-19(24-16)30-4/h5-10H,1-4H3,(H,22,23)(H,24,25,26)/p+1
• InChIKey: LKVSONIBCZJQFJ-UHFFFAOYSA-O
• XLogP: 3.02
• TPSA: 132.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.63
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]azanium?

The IUPAC name of [4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]azanium (CID 5211074) is [4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]azanium.

What is the SMILES notation for [4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]azanium?

The canonical SMILES for [4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]azanium is COc1cc(NS(=O)(=O)c2ccc([NH2+]c3nc(-c4sc(C)nc4C)cs3)cc2)nc(OC)n1.

What is the InChIKey of [4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]azanium?

The InChIKey is LKVSONIBCZJQFJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20N6O4S3/c1-11-18(32-12(2)21-11)15-10-31-20(23-15)22-13-5-7-14(8-6-13)33(27,28)26-16-9-17(29-3)25-19(24-16)30-4/h5-10H,1-4H3,(H,22,23)(H,24,25,26)/p+1.

What are the key properties of [4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]azanium?

[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]azanium has a molecular weight of 505.63 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]azanium is sourced from PubChem (CID 5211074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).