3-[2-(4-methoxyphenoxy)-7-oxopteridin-8-yl]propanenitrile

C16H13N5O3 — CID 3232620

IUPAC3-[2-(4-methoxyphenoxy)-7-oxopteridin-8-yl]propanenitrile
SMILESCOc1ccc(Oc2ncc3ncc(=O)n(CCC#N)c3n2)cc1
InChIInChI=1S/C16H13N5O3/c1-23-11-3-5-12(6-4-11)24-16-19-9-13-15(20-16)21(8-2-7-17)14(22)10-18-13/h3-6,9-10H,2,8H2,1H3
InChIKeyPGEXOFHJZRYMDL-UHFFFAOYSA-N
MW323.31 g/mol
LogP1.90
Rot. Bonds5

About 3-[2-(4-methoxyphenoxy)-7-oxopteridin-8-yl]propanenitrile

3-[2-(4-methoxyphenoxy)-7-oxopteridin-8-yl]propanenitrile (PubChem CID 3232620) has the molecular formula C16H13N5O3 and a molecular weight of 323.31 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenoxy)-7-oxopteridin-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-(4-methoxyphenoxy)-7-oxopteridin-8-yl]propanenitrile
PubChem CID3232620
Molecular FormulaC16H13N5O3
Molecular Weight323.31 g/mol
Exact Mass323.10
IUPAC Name3-[2-(4-methoxyphenoxy)-7-oxopteridin-8-yl]propanenitrile
SMILESCOc1ccc(Oc2ncc3ncc(=O)n(CCC#N)c3n2)cc1
InChIInChI=1S/C16H13N5O3/c1-23-11-3-5-12(6-4-11)24-16-19-9-13-15(20-16)21(8-2-7-17)14(22)10-18-13/h3-6,9-10H,2,8H2,1H3
InChIKeyPGEXOFHJZRYMDL-UHFFFAOYSA-N
XLogP1.90
TPSA102.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenoxy)-7-oxopteridin-8-yl]propanenitrile?
The IUPAC name of 3-[2-(4-methoxyphenoxy)-7-oxopteridin-8-yl]propanenitrile (CID 3232620) is 3-[2-(4-methoxyphenoxy)-7-oxopteridin-8-yl]propanenitrile.
What is the SMILES notation for 3-[2-(4-methoxyphenoxy)-7-oxopteridin-8-yl]propanenitrile?
The canonical SMILES for 3-[2-(4-methoxyphenoxy)-7-oxopteridin-8-yl]propanenitrile is COc1ccc(Oc2ncc3ncc(=O)n(CCC#N)c3n2)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenoxy)-7-oxopteridin-8-yl]propanenitrile?
The InChIKey is PGEXOFHJZRYMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3/c1-23-11-3-5-12(6-4-11)24-16-19-9-13-15(20-16)21(8-2-7-17)14(22)10-18-13/h3-6,9-10H,2,8H2,1H3.
What are the key properties of 3-[2-(4-methoxyphenoxy)-7-oxopteridin-8-yl]propanenitrile?
3-[2-(4-methoxyphenoxy)-7-oxopteridin-8-yl]propanenitrile has a molecular weight of 323.31 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenoxy)-7-oxopteridin-8-yl]propanenitrile is sourced from PubChem (CID 3232620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).