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

C30H33N5O6S — CID 20717850

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

[3-[2-(4,6-dimethylpyrimidin-2-yl)-5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-2,2-dimethylpropyl] formate (PubChem CID 20717850) has the molecular formula C30H33N5O6S and a molecular weight of 591.69 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-dimethylpropyl] formate.

Molecular Properties

• Compound Name: [3-[2-(4,6-dimethylpyrimidin-2-yl)-5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-2,2-dimethylpropyl] formate
• PubChem CID: 20717850
• Molecular Formula: C30H33N5O6S
• Molecular Weight: 591.69 g/mol
• Exact Mass: 591.22
• IUPAC Name: [3-[2-(4,6-dimethylpyrimidin-2-yl)-5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-2,2-dimethylpropyl] formate
• SMILES: COc1ccccc1Oc1c(CC(C)(C)COC=O)nc(-c2nc(C)cc(C)n2)nc1NS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C30H33N5O6S/c1-19-11-13-22(14-12-19)42(37,38)35-27-26(41-25-10-8-7-9-24(25)39-6)23(16-30(4,5)17-40-18-36)33-29(34-27)28-31-20(2)15-21(3)32-28/h7-15,18H,16-17H2,1-6H3,(H,33,34,35)
• InChIKey: OLFUDEBGTPZIQV-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 142.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.69
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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-dimethylpropyl] formate?

The IUPAC name of [3-[2-(4,6-dimethylpyrimidin-2-yl)-5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-2,2-dimethylpropyl] formate (CID 20717850) is [3-[2-(4,6-dimethylpyrimidin-2-yl)-5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-2,2-dimethylpropyl] formate.

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-dimethylpropyl] formate?

The canonical SMILES for [3-[2-(4,6-dimethylpyrimidin-2-yl)-5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-2,2-dimethylpropyl] formate is COc1ccccc1Oc1c(CC(C)(C)COC=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-dimethylpropyl] formate?

The InChIKey is OLFUDEBGTPZIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O6S/c1-19-11-13-22(14-12-19)42(37,38)35-27-26(41-25-10-8-7-9-24(25)39-6)23(16-30(4,5)17-40-18-36)33-29(34-27)28-31-20(2)15-21(3)32-28/h7-15,18H,16-17H2,1-6H3,(H,33,34,35).

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-dimethylpropyl] formate?

[3-[2-(4,6-dimethylpyrimidin-2-yl)-5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-2,2-dimethylpropyl] formate has a molecular weight of 591.69 g/mol, XLogP of 5.20, 12 rotatable bonds, 1 hydrogen bond donors, and 10 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-dimethylpropyl] formate is sourced from PubChem (CID 20717850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).