2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl 4-(nitrooxymethyl)benzoate

C33H28N10O10S — CID 25093771

About 2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl 4-(nitrooxymethyl)benzoate

2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl 4-(nitrooxymethyl)benzoate (PubChem CID 25093771) has the molecular formula C33H28N10O10S and a molecular weight of 756.71 g/mol. Its IUPAC name is 2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl 4-(nitrooxymethyl)benzoate.

Molecular Properties

• Compound Name: 2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl 4-(nitrooxymethyl)benzoate
• PubChem CID: 25093771
• Molecular Formula: C33H28N10O10S
• Molecular Weight: 756.71 g/mol
• Exact Mass: 756.17
• IUPAC Name: 2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl 4-(nitrooxymethyl)benzoate
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccnc(-c3nn[nH]n3)c2)nc1OCCOC(=O)c1ccc(CO[N+](=O)[O-])cc1
• InChI: InChI=1S/C33H28N10O10S/c1-20-7-12-27(35-18-20)54(47,48)40-31-28(53-26-6-4-3-5-25(26)49-2)32(37-29(36-31)23-13-14-34-24(17-23)30-38-41-42-39-30)50-15-16-51-33(44)22-10-8-21(9-11-22)19-52-43(45)46/h3-14,17-18H,15-16,19H2,1-2H3,(H,36,37,40)(H,38,39,41,42)
• InChIKey: VQYCETHGZREGND-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 258.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.71
LogP ≤ 5	3.97
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl 4-(nitrooxymethyl)benzoate?

The IUPAC name of 2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl 4-(nitrooxymethyl)benzoate (CID 25093771) is 2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl 4-(nitrooxymethyl)benzoate.

What is the SMILES notation for 2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl 4-(nitrooxymethyl)benzoate?

The canonical SMILES for 2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl 4-(nitrooxymethyl)benzoate is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccnc(-c3nn[nH]n3)c2)nc1OCCOC(=O)c1ccc(CO[N+](=O)[O-])cc1.

What is the InChIKey of 2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl 4-(nitrooxymethyl)benzoate?

The InChIKey is VQYCETHGZREGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N10O10S/c1-20-7-12-27(35-18-20)54(47,48)40-31-28(53-26-6-4-3-5-25(26)49-2)32(37-29(36-31)23-13-14-34-24(17-23)30-38-41-42-39-30)50-15-16-51-33(44)22-10-8-21(9-11-22)19-52-43(45)46/h3-14,17-18H,15-16,19H2,1-2H3,(H,36,37,40)(H,38,39,41,42).

What are the key properties of 2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl 4-(nitrooxymethyl)benzoate?

2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl 4-(nitrooxymethyl)benzoate has a molecular weight of 756.71 g/mol, XLogP of 3.97, 16 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl 4-(nitrooxymethyl)benzoate is sourced from PubChem (CID 25093771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).