2-[2-(dihydroxyamino)oxyethoxy]ethyl 1-[[6-methoxy-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-[(5-methyl-2-pyridinyl)sulfonyl]amino]propyl carbonate

C31H36N6O12S — CID 70639468

About 2-[2-(dihydroxyamino)oxyethoxy]ethyl 1-[[6-methoxy-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-[(5-methyl-2-pyridinyl)sulfonyl]amino]propyl carbonate

2-[2-(dihydroxyamino)oxyethoxy]ethyl 1-[[6-methoxy-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-[(5-methyl-2-pyridinyl)sulfonyl]amino]propyl carbonate (PubChem CID 70639468) has the molecular formula C31H36N6O12S and a molecular weight of 716.73 g/mol. Its IUPAC name is 2-[2-(dihydroxyamino)oxyethoxy]ethyl 1-[[6-methoxy-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-[(5-methyl-2-pyridinyl)sulfonyl]amino]propyl carbonate.

Molecular Properties

• Compound Name: 2-[2-(dihydroxyamino)oxyethoxy]ethyl 1-[[6-methoxy-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-[(5-methyl-2-pyridinyl)sulfonyl]amino]propyl carbonate
• PubChem CID: 70639468
• Molecular Formula: C31H36N6O12S
• Molecular Weight: 716.73 g/mol
• Exact Mass: 716.21
• IUPAC Name: 2-[2-(dihydroxyamino)oxyethoxy]ethyl 1-[[6-methoxy-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-[(5-methyl-2-pyridinyl)sulfonyl]amino]propyl carbonate
• SMILES: CCC(OC(=O)OCCOCCON(O)O)N(c1nc(-c2ccncc2)nc(OC)c1Oc1ccccc1OC)S(=O)(=O)c1ccc(C)cn1
• InChI: InChI=1S/C31H36N6O12S/c1-5-26(49-31(38)46-18-16-45-17-19-47-37(39)40)36(50(41,42)25-11-10-21(2)20-33-25)29-27(48-24-9-7-6-8-23(24)43-3)30(44-4)35-28(34-29)22-12-14-32-15-13-22/h6-15,20,26,39-40H,5,16-19H2,1-4H3
• InChIKey: HNJHFSGJTDZJBR-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 214.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.73
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dihydroxyamino)oxyethoxy]ethyl 1-[[6-methoxy-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-[(5-methyl-2-pyridinyl)sulfonyl]amino]propyl carbonate?

The IUPAC name of 2-[2-(dihydroxyamino)oxyethoxy]ethyl 1-[[6-methoxy-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-[(5-methyl-2-pyridinyl)sulfonyl]amino]propyl carbonate (CID 70639468) is 2-[2-(dihydroxyamino)oxyethoxy]ethyl 1-[[6-methoxy-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-[(5-methyl-2-pyridinyl)sulfonyl]amino]propyl carbonate.

What is the SMILES notation for 2-[2-(dihydroxyamino)oxyethoxy]ethyl 1-[[6-methoxy-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-[(5-methyl-2-pyridinyl)sulfonyl]amino]propyl carbonate?

The canonical SMILES for 2-[2-(dihydroxyamino)oxyethoxy]ethyl 1-[[6-methoxy-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-[(5-methyl-2-pyridinyl)sulfonyl]amino]propyl carbonate is CCC(OC(=O)OCCOCCON(O)O)N(c1nc(-c2ccncc2)nc(OC)c1Oc1ccccc1OC)S(=O)(=O)c1ccc(C)cn1.

What is the InChIKey of 2-[2-(dihydroxyamino)oxyethoxy]ethyl 1-[[6-methoxy-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-[(5-methyl-2-pyridinyl)sulfonyl]amino]propyl carbonate?

The InChIKey is HNJHFSGJTDZJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O12S/c1-5-26(49-31(38)46-18-16-45-17-19-47-37(39)40)36(50(41,42)25-11-10-21(2)20-33-25)29-27(48-24-9-7-6-8-23(24)43-3)30(44-4)35-28(34-29)22-12-14-32-15-13-22/h6-15,20,26,39-40H,5,16-19H2,1-4H3.

What are the key properties of 2-[2-(dihydroxyamino)oxyethoxy]ethyl 1-[[6-methoxy-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-[(5-methyl-2-pyridinyl)sulfonyl]amino]propyl carbonate?

2-[2-(dihydroxyamino)oxyethoxy]ethyl 1-[[6-methoxy-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-[(5-methyl-2-pyridinyl)sulfonyl]amino]propyl carbonate has a molecular weight of 716.73 g/mol, XLogP of 4.16, 18 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(dihydroxyamino)oxyethoxy]ethyl 1-[[6-methoxy-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-[(5-methyl-2-pyridinyl)sulfonyl]amino]propyl carbonate is sourced from PubChem (CID 70639468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).