[1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]propan-2-yl] 2-(2-nitrooxyethoxy)ethyl carbonate

C40H48N6O20S — CID 25093883

IUPAC[1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]propan-2-yl] 2-(2-nitrooxyethoxy)ethyl carbonate
SMILESCOc1ccc(-c2nc(NS(=O)(=O)c3ccc(C(C)(C)C)cn3)c(Oc3ccccc3OC)c(OCC(COC(=O)OCCOCCO[N+](=O)[O-])OC(=O)OCCOCCO[N+](=O)[O-])n2)cc1
InChIInChI=1S/C40H48N6O20S/c1-40(2,3)28-12-15-33(41-24-28)67(53,54)44-36-34(66-32-9-7-6-8-31(32)56-5)37(43-35(42-36)27-10-13-29(55-4)14-11-27)61-25-30(65-39(48)60-21-17-58-19-23-64-46(51)52)26-62-38(47)59-20-16-57-18-22-63-45(49)50/h6-15,24,30H,16-23,25-26H2,1-5H3,(H,42,43,44)
InChIKeyYGTBXXYUACMELY-UHFFFAOYSA-N
MW964.91 g/mol
LogP4.95
Rot. Bonds28

About [1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]propan-2-yl] 2-(2-nitrooxyethoxy)ethyl carbonate

[1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]propan-2-yl] 2-(2-nitrooxyethoxy)ethyl carbonate (PubChem CID 25093883) has the molecular formula C40H48N6O20S and a molecular weight of 964.91 g/mol. Its IUPAC name is [1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]propan-2-yl] 2-(2-nitrooxyethoxy)ethyl carbonate.

Molecular Properties

Compound Name[1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]propan-2-yl] 2-(2-nitrooxyethoxy)ethyl carbonate
PubChem CID25093883
Molecular FormulaC40H48N6O20S
Molecular Weight964.91 g/mol
Exact Mass964.26
IUPAC Name[1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]propan-2-yl] 2-(2-nitrooxyethoxy)ethyl carbonate
SMILESCOc1ccc(-c2nc(NS(=O)(=O)c3ccc(C(C)(C)C)cn3)c(Oc3ccccc3OC)c(OCC(COC(=O)OCCOCCO[N+](=O)[O-])OC(=O)OCCOCCO[N+](=O)[O-])n2)cc1
InChIInChI=1S/C40H48N6O20S/c1-40(2,3)28-12-15-33(41-24-28)67(53,54)44-36-34(66-32-9-7-6-8-31(32)56-5)37(43-35(42-36)27-10-13-29(55-4)14-11-27)61-25-30(65-39(48)60-21-17-58-19-23-64-46(51)52)26-62-38(47)59-20-16-57-18-22-63-45(49)50/h6-15,24,30H,16-23,25-26H2,1-5H3,(H,42,43,44)
InChIKeyYGTBXXYUACMELY-UHFFFAOYSA-N
XLogP4.95
TPSA316.02 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds28
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.91
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

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 [1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]propan-2-yl] 2-(2-nitrooxyethoxy)ethyl carbonate?
The IUPAC name of [1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]propan-2-yl] 2-(2-nitrooxyethoxy)ethyl carbonate (CID 25093883) is [1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]propan-2-yl] 2-(2-nitrooxyethoxy)ethyl carbonate.
What is the SMILES notation for [1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]propan-2-yl] 2-(2-nitrooxyethoxy)ethyl carbonate?
The canonical SMILES for [1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]propan-2-yl] 2-(2-nitrooxyethoxy)ethyl carbonate is COc1ccc(-c2nc(NS(=O)(=O)c3ccc(C(C)(C)C)cn3)c(Oc3ccccc3OC)c(OCC(COC(=O)OCCOCCO[N+](=O)[O-])OC(=O)OCCOCCO[N+](=O)[O-])n2)cc1.
What is the InChIKey of [1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]propan-2-yl] 2-(2-nitrooxyethoxy)ethyl carbonate?
The InChIKey is YGTBXXYUACMELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N6O20S/c1-40(2,3)28-12-15-33(41-24-28)67(53,54)44-36-34(66-32-9-7-6-8-31(32)56-5)37(43-35(42-36)27-10-13-29(55-4)14-11-27)61-25-30(65-39(48)60-21-17-58-19-23-64-46(51)52)26-62-38(47)59-20-16-57-18-22-63-45(49)50/h6-15,24,30H,16-23,25-26H2,1-5H3,(H,42,43,44).
What are the key properties of [1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]propan-2-yl] 2-(2-nitrooxyethoxy)ethyl carbonate?
[1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]propan-2-yl] 2-(2-nitrooxyethoxy)ethyl carbonate has a molecular weight of 964.91 g/mol, XLogP of 4.95, 28 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]propan-2-yl] 2-(2-nitrooxyethoxy)ethyl carbonate is sourced from PubChem (CID 25093883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).