2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 4-(nitrooxymethyl)benzoate

C35H34N6O10S — CID 25093912

About 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 4-(nitrooxymethyl)benzoate

2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 4-(nitrooxymethyl)benzoate (PubChem CID 25093912) has the molecular formula C35H34N6O10S and a molecular weight of 730.76 g/mol. Its IUPAC name is 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 4-(nitrooxymethyl)benzoate.

Molecular Properties

• Compound Name: 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 4-(nitrooxymethyl)benzoate
• PubChem CID: 25093912
• Molecular Formula: C35H34N6O10S
• Molecular Weight: 730.76 g/mol
• Exact Mass: 730.21
• IUPAC Name: 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 4-(nitrooxymethyl)benzoate
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCOC(=O)c1ccc(CO[N+](=O)[O-])cc1
• InChI: InChI=1S/C35H34N6O10S/c1-35(2,3)25-14-16-26(17-15-25)52(45,46)40-30-29(51-28-9-6-5-8-27(28)47-4)33(39-32(38-30)31-36-18-7-19-37-31)48-20-21-49-34(42)24-12-10-23(11-13-24)22-50-41(43)44/h5-19H,20-22H2,1-4H3,(H,38,39,40)
• InChIKey: UETJMZHXZXOVRF-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 204.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.76
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 4-(nitrooxymethyl)benzoate?

The IUPAC name of 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 4-(nitrooxymethyl)benzoate (CID 25093912) is 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 4-(nitrooxymethyl)benzoate.

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

The canonical SMILES for 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 4-(nitrooxymethyl)benzoate is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCOC(=O)c1ccc(CO[N+](=O)[O-])cc1.

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

The InChIKey is UETJMZHXZXOVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N6O10S/c1-35(2,3)25-14-16-26(17-15-25)52(45,46)40-30-29(51-28-9-6-5-8-27(28)47-4)33(39-32(38-30)31-36-18-7-19-37-31)48-20-21-49-34(42)24-12-10-23(11-13-24)22-50-41(43)44/h5-19H,20-22H2,1-4H3,(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 4-(nitrooxymethyl)benzoate?

2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 4-(nitrooxymethyl)benzoate has a molecular weight of 730.76 g/mol, XLogP of 5.78, 15 rotatable bonds, 1 hydrogen bond donors, and 14 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 4-(nitrooxymethyl)benzoate is sourced from PubChem (CID 25093912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).