N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide

C25H25N5O6S — CID 10218058

IUPACN-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)CCc2ccccc2)nc(-c2ncccn2)nc1OCCO
InChIInChI=1S/C25H25N5O6S/c1-34-19-10-5-6-11-20(19)36-21-22(30-37(32,33)17-12-18-8-3-2-4-9-18)28-24(23-26-13-7-14-27-23)29-25(21)35-16-15-31/h2-11,13-14,31H,12,15-17H2,1H3,(H,28,29,30)
InChIKeyNGLUZGYJAMFNPH-UHFFFAOYSA-N
MW523.57 g/mol
LogP3.09
Rot. Bonds12

About N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide

N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide (PubChem CID 10218058) has the molecular formula C25H25N5O6S and a molecular weight of 523.57 g/mol. Its IUPAC name is N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide.

Molecular Properties

Compound NameN-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide
PubChem CID10218058
Molecular FormulaC25H25N5O6S
Molecular Weight523.57 g/mol
Exact Mass523.15
IUPAC NameN-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)CCc2ccccc2)nc(-c2ncccn2)nc1OCCO
InChIInChI=1S/C25H25N5O6S/c1-34-19-10-5-6-11-20(19)36-21-22(30-37(32,33)17-12-18-8-3-2-4-9-18)28-24(23-26-13-7-14-27-23)29-25(21)35-16-15-31/h2-11,13-14,31H,12,15-17H2,1H3,(H,28,29,30)
InChIKeyNGLUZGYJAMFNPH-UHFFFAOYSA-N
XLogP3.09
TPSA145.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.57
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide?
The IUPAC name of N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide (CID 10218058) is N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide.
What is the SMILES notation for N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide?
The canonical SMILES for N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)CCc2ccccc2)nc(-c2ncccn2)nc1OCCO.
What is the InChIKey of N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide?
The InChIKey is NGLUZGYJAMFNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O6S/c1-34-19-10-5-6-11-20(19)36-21-22(30-37(32,33)17-12-18-8-3-2-4-9-18)28-24(23-26-13-7-14-27-23)29-25(21)35-16-15-31/h2-11,13-14,31H,12,15-17H2,1H3,(H,28,29,30).
What are the key properties of N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide?
N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide has a molecular weight of 523.57 g/mol, XLogP of 3.09, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide is sourced from PubChem (CID 10218058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).