2-[5-(2-methoxyphenoxy)-2-methylsulfanyl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate

C28H30N6O7S2 — CID 70207475

About 2-[5-(2-methoxyphenoxy)-2-methylsulfanyl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate

2-[5-(2-methoxyphenoxy)-2-methylsulfanyl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate (PubChem CID 70207475) has the molecular formula C28H30N6O7S2 and a molecular weight of 626.72 g/mol. Its IUPAC name is 2-[5-(2-methoxyphenoxy)-2-methylsulfanyl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate.

Molecular Properties

• Compound Name: 2-[5-(2-methoxyphenoxy)-2-methylsulfanyl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate
• PubChem CID: 70207475
• Molecular Formula: C28H30N6O7S2
• Molecular Weight: 626.72 g/mol
• Exact Mass: 626.16
• IUPAC Name: 2-[5-(2-methoxyphenoxy)-2-methylsulfanyl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(SC)nc1OCCOC(=O)Nc1ccccn1
• InChI: InChI=1S/C28H30N6O7S2/c1-18(2)19-12-13-23(30-17-19)43(36,37)34-25-24(41-21-10-6-5-9-20(21)38-3)26(33-27(32-25)42-4)39-15-16-40-28(35)31-22-11-7-8-14-29-22/h5-14,17-18H,15-16H2,1-4H3,(H,29,31,35)(H,32,33,34)
• InChIKey: WEXXWYVVRPVIOW-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 163.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	626.72
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-methoxyphenoxy)-2-methylsulfanyl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate?

The IUPAC name of 2-[5-(2-methoxyphenoxy)-2-methylsulfanyl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate (CID 70207475) is 2-[5-(2-methoxyphenoxy)-2-methylsulfanyl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate.

What is the SMILES notation for 2-[5-(2-methoxyphenoxy)-2-methylsulfanyl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate?

The canonical SMILES for 2-[5-(2-methoxyphenoxy)-2-methylsulfanyl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(SC)nc1OCCOC(=O)Nc1ccccn1.

What is the InChIKey of 2-[5-(2-methoxyphenoxy)-2-methylsulfanyl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate?

The InChIKey is WEXXWYVVRPVIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O7S2/c1-18(2)19-12-13-23(30-17-19)43(36,37)34-25-24(41-21-10-6-5-9-20(21)38-3)26(33-27(32-25)42-4)39-15-16-40-28(35)31-22-11-7-8-14-29-22/h5-14,17-18H,15-16H2,1-4H3,(H,29,31,35)(H,32,33,34).

What are the key properties of 2-[5-(2-methoxyphenoxy)-2-methylsulfanyl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate?

2-[5-(2-methoxyphenoxy)-2-methylsulfanyl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate has a molecular weight of 626.72 g/mol, XLogP of 5.34, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(2-methoxyphenoxy)-2-methylsulfanyl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate is sourced from PubChem (CID 70207475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).