2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-3-methoxyphenoxy)-2-(3-methoxypropyl)pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate

C30H30ClN5O10S — CID 142657106

About 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-3-methoxyphenoxy)-2-(3-methoxypropyl)pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate

2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-3-methoxyphenoxy)-2-(3-methoxypropyl)pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate (PubChem CID 142657106) has the molecular formula C30H30ClN5O10S and a molecular weight of 688.12 g/mol. Its IUPAC name is 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-3-methoxyphenoxy)-2-(3-methoxypropyl)pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate.

Molecular Properties

• Compound Name: 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-3-methoxyphenoxy)-2-(3-methoxypropyl)pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate
• PubChem CID: 142657106
• Molecular Formula: C30H30ClN5O10S
• Molecular Weight: 688.12 g/mol
• Exact Mass: 687.14
• IUPAC Name: 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-3-methoxyphenoxy)-2-(3-methoxypropyl)pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate
• SMILES: COCCCc1nc(NS(=O)(=O)c2ccc3c(c2)OCO3)c(Oc2cccc(OC)c2Cl)c(OCCOC(=O)Nc2ccccn2)n1
• InChI: InChI=1S/C30H30ClN5O10S/c1-40-14-6-10-25-33-28(36-47(38,39)19-11-12-20-23(17-19)45-18-44-20)27(46-22-8-5-7-21(41-2)26(22)31)29(34-25)42-15-16-43-30(37)35-24-9-3-4-13-32-24/h3-5,7-9,11-13,17H,6,10,14-16,18H2,1-2H3,(H,32,35,37)(H,33,34,36)
• InChIKey: OKBSBIBLFAIQTA-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 178.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.12
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-3-methoxyphenoxy)-2-(3-methoxypropyl)pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate?

The IUPAC name of 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-3-methoxyphenoxy)-2-(3-methoxypropyl)pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate (CID 142657106) is 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-3-methoxyphenoxy)-2-(3-methoxypropyl)pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate.

What is the SMILES notation for 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-3-methoxyphenoxy)-2-(3-methoxypropyl)pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate?

The canonical SMILES for 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-3-methoxyphenoxy)-2-(3-methoxypropyl)pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate is COCCCc1nc(NS(=O)(=O)c2ccc3c(c2)OCO3)c(Oc2cccc(OC)c2Cl)c(OCCOC(=O)Nc2ccccn2)n1.

What is the InChIKey of 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-3-methoxyphenoxy)-2-(3-methoxypropyl)pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate?

The InChIKey is OKBSBIBLFAIQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN5O10S/c1-40-14-6-10-25-33-28(36-47(38,39)19-11-12-20-23(17-19)45-18-44-20)27(46-22-8-5-7-21(41-2)26(22)31)29(34-25)42-15-16-43-30(37)35-24-9-3-4-13-32-24/h3-5,7-9,11-13,17H,6,10,14-16,18H2,1-2H3,(H,32,35,37)(H,33,34,36).

What are the key properties of 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-3-methoxyphenoxy)-2-(3-methoxypropyl)pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate?

2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-3-methoxyphenoxy)-2-(3-methoxypropyl)pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate has a molecular weight of 688.12 g/mol, XLogP of 5.06, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-3-methoxyphenoxy)-2-(3-methoxypropyl)pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate is sourced from PubChem (CID 142657106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).