3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4,4-dimethyl-2-(pyrimidin-2-ylmethylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid

C31H36N6O5S — CID 163244052

About 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4,4-dimethyl-2-(pyrimidin-2-ylmethylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid

3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4,4-dimethyl-2-(pyrimidin-2-ylmethylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 163244052) has the molecular formula C31H36N6O5S and a molecular weight of 604.73 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4,4-dimethyl-2-(pyrimidin-2-ylmethylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4,4-dimethyl-2-(pyrimidin-2-ylmethylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
• PubChem CID: 163244052
• Molecular Formula: C31H36N6O5S
• Molecular Weight: 604.73 g/mol
• Exact Mass: 604.25
• IUPAC Name: 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4,4-dimethyl-2-(pyrimidin-2-ylmethylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
• SMILES: Cc1cccc(C)c1-c1cc(OC[C@@H](CC(C)(C)C)NCc2ncccn2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1
• InChI: InChI=1S/C31H36N6O5S/c1-20-9-6-10-21(2)28(20)25-16-27(42-19-23(17-31(3,4)5)34-18-26-32-13-8-14-33-26)36-30(35-25)37-43(40,41)24-12-7-11-22(15-24)29(38)39/h6-16,23,34H,17-19H2,1-5H3,(H,38,39)(H,35,36,37)/t23-/m1/s1
• InChIKey: FCYYPUQGRXQWGK-HSZRJFAPSA-N
• XLogP: 5.02
• TPSA: 156.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.73
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4,4-dimethyl-2-(pyrimidin-2-ylmethylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?

The IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4,4-dimethyl-2-(pyrimidin-2-ylmethylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid (CID 163244052) is 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4,4-dimethyl-2-(pyrimidin-2-ylmethylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid.

What is the SMILES notation for 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4,4-dimethyl-2-(pyrimidin-2-ylmethylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?

The canonical SMILES for 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4,4-dimethyl-2-(pyrimidin-2-ylmethylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid is Cc1cccc(C)c1-c1cc(OC[C@@H](CC(C)(C)C)NCc2ncccn2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.

What is the InChIKey of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4,4-dimethyl-2-(pyrimidin-2-ylmethylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?

The InChIKey is FCYYPUQGRXQWGK-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H36N6O5S/c1-20-9-6-10-21(2)28(20)25-16-27(42-19-23(17-31(3,4)5)34-18-26-32-13-8-14-33-26)36-30(35-25)37-43(40,41)24-12-7-11-22(15-24)29(38)39/h6-16,23,34H,17-19H2,1-5H3,(H,38,39)(H,35,36,37)/t23-/m1/s1.

What are the key properties of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4,4-dimethyl-2-(pyrimidin-2-ylmethylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?

3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4,4-dimethyl-2-(pyrimidin-2-ylmethylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 604.73 g/mol, XLogP of 5.02, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4,4-dimethyl-2-(pyrimidin-2-ylmethylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 163244052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).