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

C27H23ClN4O10S — CID 139648797

IUPAC2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl pyridin-2-ylmethyl carbonate
SMILESCOc1ccc(Cl)c(Oc2c(NS(=O)(=O)c3ccc4c(c3)OCO4)ncnc2OCCOC(=O)OCc2ccccn2)c1
InChIInChI=1S/C27H23ClN4O10S/c1-36-18-5-7-20(28)22(12-18)42-24-25(32-43(34,35)19-6-8-21-23(13-19)41-16-40-21)30-15-31-26(24)37-10-11-38-27(33)39-14-17-4-2-3-9-29-17/h2-9,12-13,15H,10-11,14,16H2,1H3,(H,30,31,32)
InChIKeyAHXPCVBXQSEBCZ-UHFFFAOYSA-N
MW631.02 g/mol
LogP4.59
Rot. Bonds12

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

2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl pyridin-2-ylmethyl carbonate (PubChem CID 139648797) has the molecular formula C27H23ClN4O10S and a molecular weight of 631.02 g/mol. Its IUPAC name is 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl pyridin-2-ylmethyl carbonate.

Molecular Properties

Compound Name2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl pyridin-2-ylmethyl carbonate
PubChem CID139648797
Molecular FormulaC27H23ClN4O10S
Molecular Weight631.02 g/mol
Exact Mass630.08
IUPAC Name2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl pyridin-2-ylmethyl carbonate
SMILESCOc1ccc(Cl)c(Oc2c(NS(=O)(=O)c3ccc4c(c3)OCO4)ncnc2OCCOC(=O)OCc2ccccn2)c1
InChIInChI=1S/C27H23ClN4O10S/c1-36-18-5-7-20(28)22(12-18)42-24-25(32-43(34,35)19-6-8-21-23(13-19)41-16-40-21)30-15-31-26(24)37-10-11-38-27(33)39-14-17-4-2-3-9-29-17/h2-9,12-13,15H,10-11,14,16H2,1H3,(H,30,31,32)
InChIKeyAHXPCVBXQSEBCZ-UHFFFAOYSA-N
XLogP4.59
TPSA166.52 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.02
LogP ≤ 54.59
H-Bond Donors ≤ 51
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-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl pyridin-2-ylmethyl carbonate?
The IUPAC name of 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl pyridin-2-ylmethyl carbonate (CID 139648797) is 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl pyridin-2-ylmethyl carbonate.
What is the SMILES notation for 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl pyridin-2-ylmethyl carbonate?
The canonical SMILES for 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl pyridin-2-ylmethyl carbonate is COc1ccc(Cl)c(Oc2c(NS(=O)(=O)c3ccc4c(c3)OCO4)ncnc2OCCOC(=O)OCc2ccccn2)c1.
What is the InChIKey of 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl pyridin-2-ylmethyl carbonate?
The InChIKey is AHXPCVBXQSEBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O10S/c1-36-18-5-7-20(28)22(12-18)42-24-25(32-43(34,35)19-6-8-21-23(13-19)41-16-40-21)30-15-31-26(24)37-10-11-38-27(33)39-14-17-4-2-3-9-29-17/h2-9,12-13,15H,10-11,14,16H2,1H3,(H,30,31,32).
What are the key properties of 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl pyridin-2-ylmethyl carbonate?
2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl pyridin-2-ylmethyl carbonate has a molecular weight of 631.02 g/mol, XLogP of 4.59, 12 rotatable bonds, 1 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-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl pyridin-2-ylmethyl carbonate is sourced from PubChem (CID 139648797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).