3-[2-(4,6-dimethylpyrimidin-2-yl)-5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-2,2-dimethylpropanoic acid

C29H31N5O6S — CID 20717849

About 3-[2-(4,6-dimethylpyrimidin-2-yl)-5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-2,2-dimethylpropanoic acid

3-[2-(4,6-dimethylpyrimidin-2-yl)-5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-2,2-dimethylpropanoic acid (PubChem CID 20717849) has the molecular formula C29H31N5O6S and a molecular weight of 577.66 g/mol. Its IUPAC name is 3-[2-(4,6-dimethylpyrimidin-2-yl)-5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[2-(4,6-dimethylpyrimidin-2-yl)-5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 20717849
• Molecular Formula: C29H31N5O6S
• Molecular Weight: 577.66 g/mol
• Exact Mass: 577.20
• IUPAC Name: 3-[2-(4,6-dimethylpyrimidin-2-yl)-5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-2,2-dimethylpropanoic acid
• SMILES: COc1ccccc1Oc1c(CC(C)(C)C(=O)O)nc(-c2nc(C)cc(C)n2)nc1NS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C29H31N5O6S/c1-17-11-13-20(14-12-17)41(37,38)34-25-24(40-23-10-8-7-9-22(23)39-6)21(16-29(4,5)28(35)36)32-27(33-25)26-30-18(2)15-19(3)31-26/h7-15H,16H2,1-6H3,(H,35,36)(H,32,33,34)
• InChIKey: XEYCSZCRQDDFLF-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 153.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.66
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,6-dimethylpyrimidin-2-yl)-5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[2-(4,6-dimethylpyrimidin-2-yl)-5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-2,2-dimethylpropanoic acid (CID 20717849) is 3-[2-(4,6-dimethylpyrimidin-2-yl)-5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[2-(4,6-dimethylpyrimidin-2-yl)-5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[2-(4,6-dimethylpyrimidin-2-yl)-5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-2,2-dimethylpropanoic acid is COc1ccccc1Oc1c(CC(C)(C)C(=O)O)nc(-c2nc(C)cc(C)n2)nc1NS(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of 3-[2-(4,6-dimethylpyrimidin-2-yl)-5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-2,2-dimethylpropanoic acid?

The InChIKey is XEYCSZCRQDDFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O6S/c1-17-11-13-20(14-12-17)41(37,38)34-25-24(40-23-10-8-7-9-22(23)39-6)21(16-29(4,5)28(35)36)32-27(33-25)26-30-18(2)15-19(3)31-26/h7-15H,16H2,1-6H3,(H,35,36)(H,32,33,34).

What are the key properties of 3-[2-(4,6-dimethylpyrimidin-2-yl)-5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-2,2-dimethylpropanoic acid?

3-[2-(4,6-dimethylpyrimidin-2-yl)-5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-2,2-dimethylpropanoic acid has a molecular weight of 577.66 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4,6-dimethylpyrimidin-2-yl)-5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 20717849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).