3-[[4-[(2R)-2-amino-3-cyclopropyloxypropoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride

C25H29ClN4O6S — CID 169093371

About 3-[[4-[(2R)-2-amino-3-cyclopropyloxypropoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride

3-[[4-[(2R)-2-amino-3-cyclopropyloxypropoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride (PubChem CID 169093371) has the molecular formula C25H29ClN4O6S and a molecular weight of 549.05 g/mol. Its IUPAC name is 3-[[4-[(2R)-2-amino-3-cyclopropyloxypropoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[[4-[(2R)-2-amino-3-cyclopropyloxypropoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
• PubChem CID: 169093371
• Molecular Formula: C25H29ClN4O6S
• Molecular Weight: 549.05 g/mol
• Exact Mass: 548.15
• IUPAC Name: 3-[[4-[(2R)-2-amino-3-cyclopropyloxypropoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
• SMILES: Cc1cccc(C)c1-c1cc(OC[C@H](N)COC2CC2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.Cl
• InChI: InChI=1S/C25H28N4O6S.ClH/c1-15-5-3-6-16(2)23(15)21-12-22(35-14-18(26)13-34-19-9-10-19)28-25(27-21)29-36(32,33)20-8-4-7-17(11-20)24(30)31;/h3-8,11-12,18-19H,9-10,13-14,26H2,1-2H3,(H,30,31)(H,27,28,29);1H/t18-;/m1./s1
• InChIKey: LWFXGPPUHXGFJX-GMUIIQOCSA-N
• XLogP: 3.57
• TPSA: 153.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.05
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[(2R)-2-amino-3-cyclopropyloxypropoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride (CID 169093371) is 3-[[4-[(2R)-2-amino-3-cyclopropyloxypropoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.

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

The canonical SMILES for 3-[[4-[(2R)-2-amino-3-cyclopropyloxypropoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is Cc1cccc(C)c1-c1cc(OC[C@H](N)COC2CC2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.Cl.

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

The InChIKey is LWFXGPPUHXGFJX-GMUIIQOCSA-N. The full InChI is InChI=1S/C25H28N4O6S.ClH/c1-15-5-3-6-16(2)23(15)21-12-22(35-14-18(26)13-34-19-9-10-19)28-25(27-21)29-36(32,33)20-8-4-7-17(11-20)24(30)31;/h3-8,11-12,18-19H,9-10,13-14,26H2,1-2H3,(H,30,31)(H,27,28,29);1H/t18-;/m1./s1.

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

3-[[4-[(2R)-2-amino-3-cyclopropyloxypropoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride has a molecular weight of 549.05 g/mol, XLogP of 3.57, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(2R)-2-amino-3-cyclopropyloxypropoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is sourced from PubChem (CID 169093371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).