2-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-(2-thiophen-2-ylethylsulfonylamino)pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate

C29H32N6O8S2 — CID 10146305

IUPAC2-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-(2-thiophen-2-ylethylsulfonylamino)pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)CCc2cccs2)nc(N2CCOCC2)nc1OCCOC(=O)Nc1ccccn1
InChIInChI=1S/C29H32N6O8S2/c1-39-22-8-2-3-9-23(22)43-25-26(34-45(37,38)20-11-21-7-6-19-44-21)32-28(35-13-15-40-16-14-35)33-27(25)41-17-18-42-29(36)31-24-10-4-5-12-30-24/h2-10,12,19H,11,13-18,20H2,1H3,(H,30,31,36)(H,32,33,34)
InChIKeyNONLTBWVEZEZFY-UHFFFAOYSA-N
MW656.74 g/mol
LogP4.18
Rot. Bonds14

About 2-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-(2-thiophen-2-ylethylsulfonylamino)pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate

2-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-(2-thiophen-2-ylethylsulfonylamino)pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate (PubChem CID 10146305) has the molecular formula C29H32N6O8S2 and a molecular weight of 656.74 g/mol. Its IUPAC name is 2-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-(2-thiophen-2-ylethylsulfonylamino)pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate.

Molecular Properties

Compound Name2-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-(2-thiophen-2-ylethylsulfonylamino)pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate
PubChem CID10146305
Molecular FormulaC29H32N6O8S2
Molecular Weight656.74 g/mol
Exact Mass656.17
IUPAC Name2-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-(2-thiophen-2-ylethylsulfonylamino)pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)CCc2cccs2)nc(N2CCOCC2)nc1OCCOC(=O)Nc1ccccn1
InChIInChI=1S/C29H32N6O8S2/c1-39-22-8-2-3-9-23(22)43-25-26(34-45(37,38)20-11-21-7-6-19-44-21)32-28(35-13-15-40-16-14-35)33-27(25)41-17-18-42-29(36)31-24-10-4-5-12-30-24/h2-10,12,19H,11,13-18,20H2,1H3,(H,30,31,36)(H,32,33,34)
InChIKeyNONLTBWVEZEZFY-UHFFFAOYSA-N
XLogP4.18
TPSA163.33 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.74
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-(2-thiophen-2-ylethylsulfonylamino)pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate?
The IUPAC name of 2-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-(2-thiophen-2-ylethylsulfonylamino)pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate (CID 10146305) is 2-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-(2-thiophen-2-ylethylsulfonylamino)pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate.
What is the SMILES notation for 2-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-(2-thiophen-2-ylethylsulfonylamino)pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate?
The canonical SMILES for 2-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-(2-thiophen-2-ylethylsulfonylamino)pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate is COc1ccccc1Oc1c(NS(=O)(=O)CCc2cccs2)nc(N2CCOCC2)nc1OCCOC(=O)Nc1ccccn1.
What is the InChIKey of 2-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-(2-thiophen-2-ylethylsulfonylamino)pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate?
The InChIKey is NONLTBWVEZEZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O8S2/c1-39-22-8-2-3-9-23(22)43-25-26(34-45(37,38)20-11-21-7-6-19-44-21)32-28(35-13-15-40-16-14-35)33-27(25)41-17-18-42-29(36)31-24-10-4-5-12-30-24/h2-10,12,19H,11,13-18,20H2,1H3,(H,30,31,36)(H,32,33,34).
What are the key properties of 2-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-(2-thiophen-2-ylethylsulfonylamino)pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate?
2-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-(2-thiophen-2-ylethylsulfonylamino)pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate has a molecular weight of 656.74 g/mol, XLogP of 4.18, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-(2-thiophen-2-ylethylsulfonylamino)pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate is sourced from PubChem (CID 10146305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).