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

C35H34N6O11S — CID 25093950

IUPAC2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl [4-(nitrooxymethyl)phenyl] carbonate
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCOC(=O)Oc1ccc(CO[N+](=O)[O-])cc1
InChIInChI=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)
InChIKeyUDWVGSNTIAJXRG-UHFFFAOYSA-N
MW746.76 g/mol
LogP6.14
Rot. Bonds15

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 Name2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl [4-(nitrooxymethyl)phenyl] carbonate
PubChem CID25093950
Molecular FormulaC35H34N6O11S
Molecular Weight746.76 g/mol
Exact Mass746.20
IUPAC Name2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl [4-(nitrooxymethyl)phenyl] carbonate
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCOC(=O)Oc1ccc(CO[N+](=O)[O-])cc1
InChIInChI=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)
InChIKeyUDWVGSNTIAJXRG-UHFFFAOYSA-N
XLogP6.14
TPSA213.32 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.76
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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'}

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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).