2-(3-chlorophenoxy)-8-(2-methoxyethyl)-6-(4-methoxyphenyl)pteridin-7-one

C22H19ClN4O4 — CID 3234895

IUPAC2-(3-chlorophenoxy)-8-(2-methoxyethyl)-6-(4-methoxyphenyl)pteridin-7-one
SMILESCOCCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIInChI=1S/C22H19ClN4O4/c1-29-11-10-27-20-18(13-24-22(26-20)31-17-5-3-4-15(23)12-17)25-19(21(27)28)14-6-8-16(30-2)9-7-14/h3-9,12-13H,10-11H2,1-2H3
InChIKeyXFZWTOAVXZCYSP-UHFFFAOYSA-N
MW438.87 g/mol
LogP3.95
Rot. Bonds7

About 2-(3-chlorophenoxy)-8-(2-methoxyethyl)-6-(4-methoxyphenyl)pteridin-7-one

2-(3-chlorophenoxy)-8-(2-methoxyethyl)-6-(4-methoxyphenyl)pteridin-7-one (PubChem CID 3234895) has the molecular formula C22H19ClN4O4 and a molecular weight of 438.87 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-8-(2-methoxyethyl)-6-(4-methoxyphenyl)pteridin-7-one.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-8-(2-methoxyethyl)-6-(4-methoxyphenyl)pteridin-7-one
PubChem CID3234895
Molecular FormulaC22H19ClN4O4
Molecular Weight438.87 g/mol
Exact Mass438.11
IUPAC Name2-(3-chlorophenoxy)-8-(2-methoxyethyl)-6-(4-methoxyphenyl)pteridin-7-one
SMILESCOCCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIInChI=1S/C22H19ClN4O4/c1-29-11-10-27-20-18(13-24-22(26-20)31-17-5-3-4-15(23)12-17)25-19(21(27)28)14-6-8-16(30-2)9-7-14/h3-9,12-13H,10-11H2,1-2H3
InChIKeyXFZWTOAVXZCYSP-UHFFFAOYSA-N
XLogP3.95
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.87
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-8-(2-methoxyethyl)-6-(4-methoxyphenyl)pteridin-7-one?
The IUPAC name of 2-(3-chlorophenoxy)-8-(2-methoxyethyl)-6-(4-methoxyphenyl)pteridin-7-one (CID 3234895) is 2-(3-chlorophenoxy)-8-(2-methoxyethyl)-6-(4-methoxyphenyl)pteridin-7-one.
What is the SMILES notation for 2-(3-chlorophenoxy)-8-(2-methoxyethyl)-6-(4-methoxyphenyl)pteridin-7-one?
The canonical SMILES for 2-(3-chlorophenoxy)-8-(2-methoxyethyl)-6-(4-methoxyphenyl)pteridin-7-one is COCCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(Oc3cccc(Cl)c3)nc21.
What is the InChIKey of 2-(3-chlorophenoxy)-8-(2-methoxyethyl)-6-(4-methoxyphenyl)pteridin-7-one?
The InChIKey is XFZWTOAVXZCYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O4/c1-29-11-10-27-20-18(13-24-22(26-20)31-17-5-3-4-15(23)12-17)25-19(21(27)28)14-6-8-16(30-2)9-7-14/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of 2-(3-chlorophenoxy)-8-(2-methoxyethyl)-6-(4-methoxyphenyl)pteridin-7-one?
2-(3-chlorophenoxy)-8-(2-methoxyethyl)-6-(4-methoxyphenyl)pteridin-7-one has a molecular weight of 438.87 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-8-(2-methoxyethyl)-6-(4-methoxyphenyl)pteridin-7-one is sourced from PubChem (CID 3234895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).