2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-pyridin-4-ylcarbamate

C33H33N7O7S — CID 54554341

About 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-pyridin-4-ylcarbamate

2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-pyridin-4-ylcarbamate (PubChem CID 54554341) has the molecular formula C33H33N7O7S and a molecular weight of 671.74 g/mol. Its IUPAC name is 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-pyridin-4-ylcarbamate.

Molecular Properties

• Compound Name: 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-pyridin-4-ylcarbamate
• PubChem CID: 54554341
• Molecular Formula: C33H33N7O7S
• Molecular Weight: 671.74 g/mol
• Exact Mass: 671.22
• IUPAC Name: 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-pyridin-4-ylcarbamate
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCOC(=O)Nc1ccncc1
• InChI: InChI=1S/C33H33N7O7S/c1-33(2,3)22-10-12-24(13-11-22)48(42,43)40-28-27(47-26-9-6-5-8-25(26)44-4)31(39-30(38-28)29-35-16-7-17-36-29)45-20-21-46-32(41)37-23-14-18-34-19-15-23/h5-19H,20-21H2,1-4H3,(H,34,37,41)(H,38,39,40)
• InChIKey: ZMCLOSRNDCZJCH-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 176.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	671.74
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-pyridin-4-ylcarbamate?

The IUPAC name of 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-pyridin-4-ylcarbamate (CID 54554341) is 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-pyridin-4-ylcarbamate.

What is the SMILES notation for 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-pyridin-4-ylcarbamate?

The canonical SMILES for 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-pyridin-4-ylcarbamate is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCOC(=O)Nc1ccncc1.

What is the InChIKey of 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-pyridin-4-ylcarbamate?

The InChIKey is ZMCLOSRNDCZJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O7S/c1-33(2,3)22-10-12-24(13-11-22)48(42,43)40-28-27(47-26-9-6-5-8-25(26)44-4)31(39-30(38-28)29-35-16-7-17-36-29)45-20-21-46-32(41)37-23-14-18-34-19-15-23/h5-19H,20-21H2,1-4H3,(H,34,37,41)(H,38,39,40).

What are the key properties of 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-pyridin-4-ylcarbamate?

2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-pyridin-4-ylcarbamate has a molecular weight of 671.74 g/mol, XLogP of 5.86, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-pyridin-4-ylcarbamate is sourced from PubChem (CID 54554341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).