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

C35H34N6O10S — CID 25093912

IUPAC2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 4-(nitrooxymethyl)benzoate
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCOC(=O)c1ccc(CO[N+](=O)[O-])cc1
InChIInChI=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)
InChIKeyUETJMZHXZXOVRF-UHFFFAOYSA-N
MW730.76 g/mol
LogP5.78
Rot. Bonds15

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 Name2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 4-(nitrooxymethyl)benzoate
PubChem CID25093912
Molecular FormulaC35H34N6O10S
Molecular Weight730.76 g/mol
Exact Mass730.21
IUPAC Name2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 4-(nitrooxymethyl)benzoate
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCOC(=O)c1ccc(CO[N+](=O)[O-])cc1
InChIInChI=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)
InChIKeyUETJMZHXZXOVRF-UHFFFAOYSA-N
XLogP5.78
TPSA204.09 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.76
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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'}

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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)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).