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

C35H34N6O11S — CID 25093950

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

2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl [4-(nitrooxymethyl)phenyl] carbonate (PubChem CID 25093950) has the molecular formula C35H34N6O11S and a molecular weight of 746.76 g/mol. Its IUPAC name is 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl [4-(nitrooxymethyl)phenyl] carbonate.

Molecular Properties

• Compound Name: 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl [4-(nitrooxymethyl)phenyl] carbonate
• PubChem CID: 25093950
• Molecular Formula: C35H34N6O11S
• Molecular Weight: 746.76 g/mol
• Exact Mass: 746.20
• IUPAC Name: 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl [4-(nitrooxymethyl)phenyl] carbonate
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCOC(=O)Oc1ccc(CO[N+](=O)[O-])cc1
• InChI: InChI=1S/C35H34N6O11S/c1-35(2,3)24-12-16-26(17-13-24)53(45,46)40-30-29(52-28-9-6-5-8-27(28)47-4)33(39-32(38-30)31-36-18-7-19-37-31)48-20-21-49-34(42)51-25-14-10-23(11-15-25)22-50-41(43)44/h5-19H,20-22H2,1-4H3,(H,38,39,40)
• InChIKey: UDWVGSNTIAJXRG-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 213.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.76
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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'}, {'alert_name': 'phenyl_carbonate', '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)phenyl] carbonate?

The IUPAC name of 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl [4-(nitrooxymethyl)phenyl] carbonate (CID 25093950) is 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl [4-(nitrooxymethyl)phenyl] carbonate.

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

The canonical SMILES for 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl [4-(nitrooxymethyl)phenyl] carbonate is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCOC(=O)Oc1ccc(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)phenyl] carbonate?

The InChIKey is UDWVGSNTIAJXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N6O11S/c1-35(2,3)24-12-16-26(17-13-24)53(45,46)40-30-29(52-28-9-6-5-8-27(28)47-4)33(39-32(38-30)31-36-18-7-19-37-31)48-20-21-49-34(42)51-25-14-10-23(11-15-25)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)phenyl] carbonate?

2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl [4-(nitrooxymethyl)phenyl] carbonate has a molecular weight of 746.76 g/mol, XLogP of 6.14, 15 rotatable bonds, 1 hydrogen bond donors, and 15 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)phenyl] carbonate is sourced from PubChem (CID 25093950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).