3-[2-(3-chlorophenoxy)-7-oxo-6-(2-phenylethyl)pteridin-8-yl]propanenitrile

C23H18ClN5O2 — CID 3234834

IUPAC3-[2-(3-chlorophenoxy)-7-oxo-6-(2-phenylethyl)pteridin-8-yl]propanenitrile
SMILESN#CCCn1c(=O)c(CCc2ccccc2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIInChI=1S/C23H18ClN5O2/c24-17-8-4-9-18(14-17)31-23-26-15-20-21(28-23)29(13-5-12-25)22(30)19(27-20)11-10-16-6-2-1-3-7-16/h1-4,6-9,14-15H,5,10-11,13H2
InChIKeyZLIODBAXNMUKHQ-UHFFFAOYSA-N
MW431.88 g/mol
LogP4.33
Rot. Bonds7

About 3-[2-(3-chlorophenoxy)-7-oxo-6-(2-phenylethyl)pteridin-8-yl]propanenitrile

3-[2-(3-chlorophenoxy)-7-oxo-6-(2-phenylethyl)pteridin-8-yl]propanenitrile (PubChem CID 3234834) has the molecular formula C23H18ClN5O2 and a molecular weight of 431.88 g/mol. Its IUPAC name is 3-[2-(3-chlorophenoxy)-7-oxo-6-(2-phenylethyl)pteridin-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-(3-chlorophenoxy)-7-oxo-6-(2-phenylethyl)pteridin-8-yl]propanenitrile
PubChem CID3234834
Molecular FormulaC23H18ClN5O2
Molecular Weight431.88 g/mol
Exact Mass431.11
IUPAC Name3-[2-(3-chlorophenoxy)-7-oxo-6-(2-phenylethyl)pteridin-8-yl]propanenitrile
SMILESN#CCCn1c(=O)c(CCc2ccccc2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIInChI=1S/C23H18ClN5O2/c24-17-8-4-9-18(14-17)31-23-26-15-20-21(28-23)29(13-5-12-25)22(30)19(27-20)11-10-16-6-2-1-3-7-16/h1-4,6-9,14-15H,5,10-11,13H2
InChIKeyZLIODBAXNMUKHQ-UHFFFAOYSA-N
XLogP4.33
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenoxy)-7-oxo-6-(2-phenylethyl)pteridin-8-yl]propanenitrile?
The IUPAC name of 3-[2-(3-chlorophenoxy)-7-oxo-6-(2-phenylethyl)pteridin-8-yl]propanenitrile (CID 3234834) is 3-[2-(3-chlorophenoxy)-7-oxo-6-(2-phenylethyl)pteridin-8-yl]propanenitrile.
What is the SMILES notation for 3-[2-(3-chlorophenoxy)-7-oxo-6-(2-phenylethyl)pteridin-8-yl]propanenitrile?
The canonical SMILES for 3-[2-(3-chlorophenoxy)-7-oxo-6-(2-phenylethyl)pteridin-8-yl]propanenitrile is N#CCCn1c(=O)c(CCc2ccccc2)nc2cnc(Oc3cccc(Cl)c3)nc21.
What is the InChIKey of 3-[2-(3-chlorophenoxy)-7-oxo-6-(2-phenylethyl)pteridin-8-yl]propanenitrile?
The InChIKey is ZLIODBAXNMUKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O2/c24-17-8-4-9-18(14-17)31-23-26-15-20-21(28-23)29(13-5-12-25)22(30)19(27-20)11-10-16-6-2-1-3-7-16/h1-4,6-9,14-15H,5,10-11,13H2.
What are the key properties of 3-[2-(3-chlorophenoxy)-7-oxo-6-(2-phenylethyl)pteridin-8-yl]propanenitrile?
3-[2-(3-chlorophenoxy)-7-oxo-6-(2-phenylethyl)pteridin-8-yl]propanenitrile has a molecular weight of 431.88 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenoxy)-7-oxo-6-(2-phenylethyl)pteridin-8-yl]propanenitrile is sourced from PubChem (CID 3234834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).