3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride

C29H39ClN4O5S — CID 176655676

About 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride

3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride (PubChem CID 176655676) has the molecular formula C29H39ClN4O5S and a molecular weight of 591.17 g/mol. Its IUPAC name is 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
• PubChem CID: 176655676
• Molecular Formula: C29H39ClN4O5S
• Molecular Weight: 591.17 g/mol
• Exact Mass: 590.23
• IUPAC Name: 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
• SMILES: Cc1cccc(C(C)C)c1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(OC[C@H](N)CC(C)(C)C)c1C.Cl
• InChI: InChI=1S/C29H38N4O5S.ClH/c1-17(2)23-13-8-10-18(3)24(23)25-19(4)26(38-16-21(30)15-29(5,6)7)32-28(31-25)33-39(36,37)22-12-9-11-20(14-22)27(34)35;/h8-14,17,21H,15-16,30H2,1-7H3,(H,34,35)(H,31,32,33);1H/t21-;/m1./s1
• InChIKey: OMKCENWYVDLGAE-ZMBIFBSDSA-N
• XLogP: 5.95
• TPSA: 144.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.17
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The IUPAC name of 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) is 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.

What is the SMILES notation for 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The canonical SMILES for 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is Cc1cccc(C(C)C)c1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(OC[C@H](N)CC(C)(C)C)c1C.Cl.

What is the InChIKey of 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The InChIKey is OMKCENWYVDLGAE-ZMBIFBSDSA-N. The full InChI is InChI=1S/C29H38N4O5S.ClH/c1-17(2)23-13-8-10-18(3)24(23)25-19(4)26(38-16-21(30)15-29(5,6)7)32-28(31-25)33-39(36,37)22-12-9-11-20(14-22)27(34)35;/h8-14,17,21H,15-16,30H2,1-7H3,(H,34,35)(H,31,32,33);1H/t21-;/m1./s1.

What are the key properties of 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride has a molecular weight of 591.17 g/mol, XLogP of 5.95, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is sourced from PubChem (CID 176655676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).