5-bromo-2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole

C23H17BrN6 — CID 151685990

IUPAC5-bromo-2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole
SMILESBrc1ccc2c(c1)CN(c1nccc(-c3nccc(/C=C/c4ccncc4)n3)n1)C2
InChIInChI=1S/C23H17BrN6/c24-19-3-2-17-14-30(15-18(17)13-19)23-27-12-8-21(29-23)22-26-11-7-20(28-22)4-1-16-5-9-25-10-6-16/h1-13H,14-15H2/b4-1+
InChIKeyRBNYRXLAUWSTQR-DAFODLJHSA-N
MW457.34 g/mol
LogP4.78
Rot. Bonds4

About 5-bromo-2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole

5-bromo-2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole (PubChem CID 151685990) has the molecular formula C23H17BrN6 and a molecular weight of 457.34 g/mol. Its IUPAC name is 5-bromo-2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole.

Molecular Properties

Compound Name5-bromo-2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole
PubChem CID151685990
Molecular FormulaC23H17BrN6
Molecular Weight457.34 g/mol
Exact Mass456.07
IUPAC Name5-bromo-2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole
SMILESBrc1ccc2c(c1)CN(c1nccc(-c3nccc(/C=C/c4ccncc4)n3)n1)C2
InChIInChI=1S/C23H17BrN6/c24-19-3-2-17-14-30(15-18(17)13-19)23-27-12-8-21(29-23)22-26-11-7-20(28-22)4-1-16-5-9-25-10-6-16/h1-13H,14-15H2/b4-1+
InChIKeyRBNYRXLAUWSTQR-DAFODLJHSA-N
XLogP4.78
TPSA67.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.34
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole?
The IUPAC name of 5-bromo-2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole (CID 151685990) is 5-bromo-2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole.
What is the SMILES notation for 5-bromo-2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole?
The canonical SMILES for 5-bromo-2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole is Brc1ccc2c(c1)CN(c1nccc(-c3nccc(/C=C/c4ccncc4)n3)n1)C2.
What is the InChIKey of 5-bromo-2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole?
The InChIKey is RBNYRXLAUWSTQR-DAFODLJHSA-N. The full InChI is InChI=1S/C23H17BrN6/c24-19-3-2-17-14-30(15-18(17)13-19)23-27-12-8-21(29-23)22-26-11-7-20(28-22)4-1-16-5-9-25-10-6-16/h1-13H,14-15H2/b4-1+.
What are the key properties of 5-bromo-2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole?
5-bromo-2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole has a molecular weight of 457.34 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole is sourced from PubChem (CID 151685990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).