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

C32H25N5O — CID 58482325

IUPAC1-[[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]methyl]-4-phenylphthalazine
SMILESCCc1nccc(-c2cccnc2Oc2ccc(Cc3nnc(-c4ccccc4)c4ccccc34)cc2)n1
InChIInChI=1S/C32H25N5O/c1-2-30-33-20-18-28(35-30)27-13-8-19-34-32(27)38-24-16-14-22(15-17-24)21-29-25-11-6-7-12-26(25)31(37-36-29)23-9-4-3-5-10-23/h3-20H,2,21H2,1H3
InChIKeyPTRUHAYXAPFEFD-UHFFFAOYSA-N
MW495.59 g/mol
LogP7.09
Rot. Bonds7

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

1-[[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]methyl]-4-phenylphthalazine (PubChem CID 58482325) has the molecular formula C32H25N5O and a molecular weight of 495.59 g/mol. Its IUPAC name is 1-[[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]methyl]-4-phenylphthalazine.

Molecular Properties

Compound Name1-[[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]methyl]-4-phenylphthalazine
PubChem CID58482325
Molecular FormulaC32H25N5O
Molecular Weight495.59 g/mol
Exact Mass495.21
IUPAC Name1-[[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]methyl]-4-phenylphthalazine
SMILESCCc1nccc(-c2cccnc2Oc2ccc(Cc3nnc(-c4ccccc4)c4ccccc34)cc2)n1
InChIInChI=1S/C32H25N5O/c1-2-30-33-20-18-28(35-30)27-13-8-19-34-32(27)38-24-16-14-22(15-17-24)21-29-25-11-6-7-12-26(25)31(37-36-29)23-9-4-3-5-10-23/h3-20H,2,21H2,1H3
InChIKeyPTRUHAYXAPFEFD-UHFFFAOYSA-N
XLogP7.09
TPSA73.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]methyl]-4-phenylphthalazine?
The IUPAC name of 1-[[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]methyl]-4-phenylphthalazine (CID 58482325) is 1-[[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]methyl]-4-phenylphthalazine.
What is the SMILES notation for 1-[[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]methyl]-4-phenylphthalazine?
The canonical SMILES for 1-[[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]methyl]-4-phenylphthalazine is CCc1nccc(-c2cccnc2Oc2ccc(Cc3nnc(-c4ccccc4)c4ccccc34)cc2)n1.
What is the InChIKey of 1-[[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]methyl]-4-phenylphthalazine?
The InChIKey is PTRUHAYXAPFEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N5O/c1-2-30-33-20-18-28(35-30)27-13-8-19-34-32(27)38-24-16-14-22(15-17-24)21-29-25-11-6-7-12-26(25)31(37-36-29)23-9-4-3-5-10-23/h3-20H,2,21H2,1H3.
What are the key properties of 1-[[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]methyl]-4-phenylphthalazine?
1-[[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]methyl]-4-phenylphthalazine has a molecular weight of 495.59 g/mol, XLogP of 7.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]methyl]-4-phenylphthalazine is sourced from PubChem (CID 58482325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).