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

C29H32N6O12S — CID 70639390

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

2-[2-(dihydroxyamino)oxyethoxy]ethyl [[6-methoxy-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-[(5-methyl-2-pyridinyl)sulfonyl]amino]methyl carbonate (PubChem CID 70639390) has the molecular formula C29H32N6O12S and a molecular weight of 688.67 g/mol. Its IUPAC name is 2-[2-(dihydroxyamino)oxyethoxy]ethyl [[6-methoxy-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-[(5-methyl-2-pyridinyl)sulfonyl]amino]methyl carbonate.

Molecular Properties

• Compound Name: 2-[2-(dihydroxyamino)oxyethoxy]ethyl [[6-methoxy-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-[(5-methyl-2-pyridinyl)sulfonyl]amino]methyl carbonate
• PubChem CID: 70639390
• Molecular Formula: C29H32N6O12S
• Molecular Weight: 688.67 g/mol
• Exact Mass: 688.18
• IUPAC Name: 2-[2-(dihydroxyamino)oxyethoxy]ethyl [[6-methoxy-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-[(5-methyl-2-pyridinyl)sulfonyl]amino]methyl carbonate
• SMILES: COc1ccccc1Oc1c(OC)nc(-c2ccncc2)nc1N(COC(=O)OCCOCCON(O)O)S(=O)(=O)c1ccc(C)cn1
• InChI: InChI=1S/C29H32N6O12S/c1-20-8-9-24(31-18-20)48(39,40)34(19-45-29(36)44-16-14-43-15-17-46-35(37)38)27-25(47-23-7-5-4-6-22(23)41-2)28(42-3)33-26(32-27)21-10-12-30-13-11-21/h4-13,18,37-38H,14-17,19H2,1-3H3
• InChIKey: LYGYQDWQWDAVGY-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 214.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.67
LogP ≤ 5	3.39
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 [[6-methoxy-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-[(5-methyl-2-pyridinyl)sulfonyl]amino]methyl carbonate?

The IUPAC name of 2-[2-(dihydroxyamino)oxyethoxy]ethyl [[6-methoxy-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-[(5-methyl-2-pyridinyl)sulfonyl]amino]methyl carbonate (CID 70639390) is 2-[2-(dihydroxyamino)oxyethoxy]ethyl [[6-methoxy-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-[(5-methyl-2-pyridinyl)sulfonyl]amino]methyl carbonate.

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

The canonical SMILES for 2-[2-(dihydroxyamino)oxyethoxy]ethyl [[6-methoxy-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-[(5-methyl-2-pyridinyl)sulfonyl]amino]methyl carbonate is COc1ccccc1Oc1c(OC)nc(-c2ccncc2)nc1N(COC(=O)OCCOCCON(O)O)S(=O)(=O)c1ccc(C)cn1.

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

The InChIKey is LYGYQDWQWDAVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O12S/c1-20-8-9-24(31-18-20)48(39,40)34(19-45-29(36)44-16-14-43-15-17-46-35(37)38)27-25(47-23-7-5-4-6-22(23)41-2)28(42-3)33-26(32-27)21-10-12-30-13-11-21/h4-13,18,37-38H,14-17,19H2,1-3H3.

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

2-[2-(dihydroxyamino)oxyethoxy]ethyl [[6-methoxy-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-[(5-methyl-2-pyridinyl)sulfonyl]amino]methyl carbonate has a molecular weight of 688.67 g/mol, XLogP of 3.39, 17 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 [[6-methoxy-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-[(5-methyl-2-pyridinyl)sulfonyl]amino]methyl carbonate is sourced from PubChem (CID 70639390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).