methyl 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyacetate

C28H29N5O7S — CID 18327453

About methyl 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyacetate

methyl 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyacetate (PubChem CID 18327453) has the molecular formula C28H29N5O7S and a molecular weight of 579.64 g/mol. Its IUPAC name is methyl 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyacetate.

Molecular Properties

• Compound Name: methyl 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyacetate
• PubChem CID: 18327453
• Molecular Formula: C28H29N5O7S
• Molecular Weight: 579.64 g/mol
• Exact Mass: 579.18
• IUPAC Name: methyl 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyacetate
• SMILES: COC(=O)COc1nc(-c2ncccn2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
• InChI: InChI=1S/C28H29N5O7S/c1-28(2,3)18-11-13-19(14-12-18)41(35,36)33-24-23(40-21-10-7-6-9-20(21)37-4)27(39-17-22(34)38-5)32-26(31-24)25-29-15-8-16-30-25/h6-16H,17H2,1-5H3,(H,31,32,33)
• InChIKey: URVTYACWBLQZAC-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 151.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.64
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyacetate?

The IUPAC name of methyl 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyacetate (CID 18327453) is methyl 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyacetate.

What is the SMILES notation for methyl 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyacetate?

The canonical SMILES for methyl 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyacetate is COC(=O)COc1nc(-c2ncccn2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC.

What is the InChIKey of methyl 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyacetate?

The InChIKey is URVTYACWBLQZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O7S/c1-28(2,3)18-11-13-19(14-12-18)41(35,36)33-24-23(40-21-10-7-6-9-20(21)37-4)27(39-17-22(34)38-5)32-26(31-24)25-29-15-8-16-30-25/h6-16H,17H2,1-5H3,(H,31,32,33).

What are the key properties of methyl 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyacetate?

methyl 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyacetate has a molecular weight of 579.64 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyacetate is sourced from PubChem (CID 18327453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).