1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenoxy]-4-phenylphthalazine

C31H23N5O2 — CID 58482311

IUPAC1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenoxy]-4-phenylphthalazine
SMILESCCc1nccc(-c2cccnc2Oc2ccc(Oc3nnc(-c4ccccc4)c4ccccc34)cc2)n1
InChIInChI=1S/C31H23N5O2/c1-2-28-32-20-18-27(34-28)26-13-8-19-33-30(26)37-22-14-16-23(17-15-22)38-31-25-12-7-6-11-24(25)29(35-36-31)21-9-4-3-5-10-21/h3-20H,2H2,1H3
InChIKeyWJVNEWPYTKFBTL-UHFFFAOYSA-N
MW497.56 g/mol
LogP7.30
Rot. Bonds7

About 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenoxy]-4-phenylphthalazine

1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenoxy]-4-phenylphthalazine (PubChem CID 58482311) has the molecular formula C31H23N5O2 and a molecular weight of 497.56 g/mol. Its IUPAC name is 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenoxy]-4-phenylphthalazine.

Molecular Properties

Compound Name1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenoxy]-4-phenylphthalazine
PubChem CID58482311
Molecular FormulaC31H23N5O2
Molecular Weight497.56 g/mol
Exact Mass497.19
IUPAC Name1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenoxy]-4-phenylphthalazine
SMILESCCc1nccc(-c2cccnc2Oc2ccc(Oc3nnc(-c4ccccc4)c4ccccc34)cc2)n1
InChIInChI=1S/C31H23N5O2/c1-2-28-32-20-18-27(34-28)26-13-8-19-33-30(26)37-22-14-16-23(17-15-22)38-31-25-12-7-6-11-24(25)29(35-36-31)21-9-4-3-5-10-21/h3-20H,2H2,1H3
InChIKeyWJVNEWPYTKFBTL-UHFFFAOYSA-N
XLogP7.30
TPSA82.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.56
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenoxy]-4-phenylphthalazine?
The IUPAC name of 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenoxy]-4-phenylphthalazine (CID 58482311) is 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenoxy]-4-phenylphthalazine.
What is the SMILES notation for 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenoxy]-4-phenylphthalazine?
The canonical SMILES for 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenoxy]-4-phenylphthalazine is CCc1nccc(-c2cccnc2Oc2ccc(Oc3nnc(-c4ccccc4)c4ccccc34)cc2)n1.
What is the InChIKey of 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenoxy]-4-phenylphthalazine?
The InChIKey is WJVNEWPYTKFBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N5O2/c1-2-28-32-20-18-27(34-28)26-13-8-19-33-30(26)37-22-14-16-23(17-15-22)38-31-25-12-7-6-11-24(25)29(35-36-31)21-9-4-3-5-10-21/h3-20H,2H2,1H3.
What are the key properties of 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenoxy]-4-phenylphthalazine?
1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenoxy]-4-phenylphthalazine has a molecular weight of 497.56 g/mol, XLogP of 7.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenoxy]-4-phenylphthalazine is sourced from PubChem (CID 58482311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).