5-methoxy-2-[4-[(E)-2-[3-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-yl]-1,3-dihydroisoindole

C24H21N5O — CID 164519459

IUPAC5-methoxy-2-[4-[(E)-2-[3-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-yl]-1,3-dihydroisoindole
SMILESCOc1ccc2c(c1)CN(c1nccc(/C=C/c3cccc(-c4cn[nH]c4)c3)n1)C2
InChIInChI=1S/C24H21N5O/c1-30-23-8-6-19-15-29(16-20(19)12-23)24-25-10-9-22(28-24)7-5-17-3-2-4-18(11-17)21-13-26-27-14-21/h2-14H,15-16H2,1H3,(H,26,27)/b7-5+
InChIKeyMHMYJKMFULAODK-FNORWQNLSA-N
MW395.47 g/mol
LogP4.57
Rot. Bonds5

About 5-methoxy-2-[4-[(E)-2-[3-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-yl]-1,3-dihydroisoindole

5-methoxy-2-[4-[(E)-2-[3-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-yl]-1,3-dihydroisoindole (PubChem CID 164519459) has the molecular formula C24H21N5O and a molecular weight of 395.47 g/mol. Its IUPAC name is 5-methoxy-2-[4-[(E)-2-[3-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-yl]-1,3-dihydroisoindole.

Molecular Properties

Compound Name5-methoxy-2-[4-[(E)-2-[3-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-yl]-1,3-dihydroisoindole
PubChem CID164519459
Molecular FormulaC24H21N5O
Molecular Weight395.47 g/mol
Exact Mass395.17
IUPAC Name5-methoxy-2-[4-[(E)-2-[3-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-yl]-1,3-dihydroisoindole
SMILESCOc1ccc2c(c1)CN(c1nccc(/C=C/c3cccc(-c4cn[nH]c4)c3)n1)C2
InChIInChI=1S/C24H21N5O/c1-30-23-8-6-19-15-29(16-20(19)12-23)24-25-10-9-22(28-24)7-5-17-3-2-4-18(11-17)21-13-26-27-14-21/h2-14H,15-16H2,1H3,(H,26,27)/b7-5+
InChIKeyMHMYJKMFULAODK-FNORWQNLSA-N
XLogP4.57
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[4-[(E)-2-[3-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-yl]-1,3-dihydroisoindole?
The IUPAC name of 5-methoxy-2-[4-[(E)-2-[3-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-yl]-1,3-dihydroisoindole (CID 164519459) is 5-methoxy-2-[4-[(E)-2-[3-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-yl]-1,3-dihydroisoindole.
What is the SMILES notation for 5-methoxy-2-[4-[(E)-2-[3-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-yl]-1,3-dihydroisoindole?
The canonical SMILES for 5-methoxy-2-[4-[(E)-2-[3-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-yl]-1,3-dihydroisoindole is COc1ccc2c(c1)CN(c1nccc(/C=C/c3cccc(-c4cn[nH]c4)c3)n1)C2.
What is the InChIKey of 5-methoxy-2-[4-[(E)-2-[3-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-yl]-1,3-dihydroisoindole?
The InChIKey is MHMYJKMFULAODK-FNORWQNLSA-N. The full InChI is InChI=1S/C24H21N5O/c1-30-23-8-6-19-15-29(16-20(19)12-23)24-25-10-9-22(28-24)7-5-17-3-2-4-18(11-17)21-13-26-27-14-21/h2-14H,15-16H2,1H3,(H,26,27)/b7-5+.
What are the key properties of 5-methoxy-2-[4-[(E)-2-[3-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-yl]-1,3-dihydroisoindole?
5-methoxy-2-[4-[(E)-2-[3-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-yl]-1,3-dihydroisoindole has a molecular weight of 395.47 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[4-[(E)-2-[3-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-yl]-1,3-dihydroisoindole is sourced from PubChem (CID 164519459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).