2-[5-(2-chloro-5-methoxyphenoxy)-6-(pyridin-4-ylmethylsulfamoylamino)pyrimidin-4-yl]oxyethanol

C19H20ClN5O6S — CID 21041226

IUPAC2-[5-(2-chloro-5-methoxyphenoxy)-6-(pyridin-4-ylmethylsulfamoylamino)pyrimidin-4-yl]oxyethanol
SMILESCOc1ccc(Cl)c(Oc2c(NS(=O)(=O)NCc3ccncc3)ncnc2OCCO)c1
InChIInChI=1S/C19H20ClN5O6S/c1-29-14-2-3-15(20)16(10-14)31-17-18(22-12-23-19(17)30-9-8-26)25-32(27,28)24-11-13-4-6-21-7-5-13/h2-7,10,12,24,26H,8-9,11H2,1H3,(H,22,23,25)
InChIKeySKOSKJVICDJHQU-UHFFFAOYSA-N
MW481.92 g/mol
LogP2.14
Rot. Bonds11

About 2-[5-(2-chloro-5-methoxyphenoxy)-6-(pyridin-4-ylmethylsulfamoylamino)pyrimidin-4-yl]oxyethanol

2-[5-(2-chloro-5-methoxyphenoxy)-6-(pyridin-4-ylmethylsulfamoylamino)pyrimidin-4-yl]oxyethanol (PubChem CID 21041226) has the molecular formula C19H20ClN5O6S and a molecular weight of 481.92 g/mol. Its IUPAC name is 2-[5-(2-chloro-5-methoxyphenoxy)-6-(pyridin-4-ylmethylsulfamoylamino)pyrimidin-4-yl]oxyethanol.

Molecular Properties

Compound Name2-[5-(2-chloro-5-methoxyphenoxy)-6-(pyridin-4-ylmethylsulfamoylamino)pyrimidin-4-yl]oxyethanol
PubChem CID21041226
Molecular FormulaC19H20ClN5O6S
Molecular Weight481.92 g/mol
Exact Mass481.08
IUPAC Name2-[5-(2-chloro-5-methoxyphenoxy)-6-(pyridin-4-ylmethylsulfamoylamino)pyrimidin-4-yl]oxyethanol
SMILESCOc1ccc(Cl)c(Oc2c(NS(=O)(=O)NCc3ccncc3)ncnc2OCCO)c1
InChIInChI=1S/C19H20ClN5O6S/c1-29-14-2-3-15(20)16(10-14)31-17-18(22-12-23-19(17)30-9-8-26)25-32(27,28)24-11-13-4-6-21-7-5-13/h2-7,10,12,24,26H,8-9,11H2,1H3,(H,22,23,25)
InChIKeySKOSKJVICDJHQU-UHFFFAOYSA-N
XLogP2.14
TPSA144.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.92
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chloro-5-methoxyphenoxy)-6-(pyridin-4-ylmethylsulfamoylamino)pyrimidin-4-yl]oxyethanol?
The IUPAC name of 2-[5-(2-chloro-5-methoxyphenoxy)-6-(pyridin-4-ylmethylsulfamoylamino)pyrimidin-4-yl]oxyethanol (CID 21041226) is 2-[5-(2-chloro-5-methoxyphenoxy)-6-(pyridin-4-ylmethylsulfamoylamino)pyrimidin-4-yl]oxyethanol.
What is the SMILES notation for 2-[5-(2-chloro-5-methoxyphenoxy)-6-(pyridin-4-ylmethylsulfamoylamino)pyrimidin-4-yl]oxyethanol?
The canonical SMILES for 2-[5-(2-chloro-5-methoxyphenoxy)-6-(pyridin-4-ylmethylsulfamoylamino)pyrimidin-4-yl]oxyethanol is COc1ccc(Cl)c(Oc2c(NS(=O)(=O)NCc3ccncc3)ncnc2OCCO)c1.
What is the InChIKey of 2-[5-(2-chloro-5-methoxyphenoxy)-6-(pyridin-4-ylmethylsulfamoylamino)pyrimidin-4-yl]oxyethanol?
The InChIKey is SKOSKJVICDJHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O6S/c1-29-14-2-3-15(20)16(10-14)31-17-18(22-12-23-19(17)30-9-8-26)25-32(27,28)24-11-13-4-6-21-7-5-13/h2-7,10,12,24,26H,8-9,11H2,1H3,(H,22,23,25).
What are the key properties of 2-[5-(2-chloro-5-methoxyphenoxy)-6-(pyridin-4-ylmethylsulfamoylamino)pyrimidin-4-yl]oxyethanol?
2-[5-(2-chloro-5-methoxyphenoxy)-6-(pyridin-4-ylmethylsulfamoylamino)pyrimidin-4-yl]oxyethanol has a molecular weight of 481.92 g/mol, XLogP of 2.14, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chloro-5-methoxyphenoxy)-6-(pyridin-4-ylmethylsulfamoylamino)pyrimidin-4-yl]oxyethanol is sourced from PubChem (CID 21041226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).