3-[[4-[[(2R)-1-(benzylamino)propan-2-yl]amino]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid

C29H31N5O4S — CID 163242679

About 3-[[4-[[(2R)-1-(benzylamino)propan-2-yl]amino]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid

3-[[4-[[(2R)-1-(benzylamino)propan-2-yl]amino]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 163242679) has the molecular formula C29H31N5O4S and a molecular weight of 545.67 g/mol. Its IUPAC name is 3-[[4-[[(2R)-1-(benzylamino)propan-2-yl]amino]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[(2R)-1-(benzylamino)propan-2-yl]amino]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
• PubChem CID: 163242679
• Molecular Formula: C29H31N5O4S
• Molecular Weight: 545.67 g/mol
• Exact Mass: 545.21
• IUPAC Name: 3-[[4-[[(2R)-1-(benzylamino)propan-2-yl]amino]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
• SMILES: Cc1cccc(C)c1-c1cc(N[C@H](C)CNCc2ccccc2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1
• InChI: InChI=1S/C29H31N5O4S/c1-19-9-7-10-20(2)27(19)25-16-26(31-21(3)17-30-18-22-11-5-4-6-12-22)33-29(32-25)34-39(37,38)24-14-8-13-23(15-24)28(35)36/h4-16,21,30H,17-18H2,1-3H3,(H,35,36)(H2,31,32,33,34)/t21-/m1/s1
• InChIKey: UQNYQZTUMPKSCH-OAQYLSRUSA-N
• XLogP: 4.85
• TPSA: 133.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.67
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(2R)-1-(benzylamino)propan-2-yl]amino]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?

The IUPAC name of 3-[[4-[[(2R)-1-(benzylamino)propan-2-yl]amino]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (CID 163242679) is 3-[[4-[[(2R)-1-(benzylamino)propan-2-yl]amino]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.

What is the SMILES notation for 3-[[4-[[(2R)-1-(benzylamino)propan-2-yl]amino]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?

The canonical SMILES for 3-[[4-[[(2R)-1-(benzylamino)propan-2-yl]amino]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is Cc1cccc(C)c1-c1cc(N[C@H](C)CNCc2ccccc2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.

What is the InChIKey of 3-[[4-[[(2R)-1-(benzylamino)propan-2-yl]amino]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?

The InChIKey is UQNYQZTUMPKSCH-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H31N5O4S/c1-19-9-7-10-20(2)27(19)25-16-26(31-21(3)17-30-18-22-11-5-4-6-12-22)33-29(32-25)34-39(37,38)24-14-8-13-23(15-24)28(35)36/h4-16,21,30H,17-18H2,1-3H3,(H,35,36)(H2,31,32,33,34)/t21-/m1/s1.

What are the key properties of 3-[[4-[[(2R)-1-(benzylamino)propan-2-yl]amino]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?

3-[[4-[[(2R)-1-(benzylamino)propan-2-yl]amino]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 545.67 g/mol, XLogP of 4.85, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[(2R)-1-(benzylamino)propan-2-yl]amino]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 163242679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).