6-[4-(3-bromo-5-pyridin-4-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidin-2-yl]quinoline

C35H22BrN5 — CID 155195948

IUPAC6-[4-(3-bromo-5-pyridin-4-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidin-2-yl]quinoline
SMILESBrc1cc(-c2ccncc2)cc(-c2cc(-c3ccc(-c4ccncc4)cc3)nc(-c3ccc4ncccc4c3)n2)c1
InChIInChI=1S/C35H22BrN5/c36-31-20-29(25-11-16-38-17-12-25)19-30(21-31)34-22-33(26-5-3-23(4-6-26)24-9-14-37-15-10-24)40-35(41-34)28-7-8-32-27(18-28)2-1-13-39-32/h1-22H
InChIKeyFKJJGNQUUNJTMA-UHFFFAOYSA-N
MW592.50 g/mol
LogP8.91
Rot. Bonds5

About 6-[4-(3-bromo-5-pyridin-4-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidin-2-yl]quinoline

6-[4-(3-bromo-5-pyridin-4-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidin-2-yl]quinoline (PubChem CID 155195948) has the molecular formula C35H22BrN5 and a molecular weight of 592.50 g/mol. Its IUPAC name is 6-[4-(3-bromo-5-pyridin-4-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidin-2-yl]quinoline.

Molecular Properties

Compound Name6-[4-(3-bromo-5-pyridin-4-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidin-2-yl]quinoline
PubChem CID155195948
Molecular FormulaC35H22BrN5
Molecular Weight592.50 g/mol
Exact Mass591.11
IUPAC Name6-[4-(3-bromo-5-pyridin-4-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidin-2-yl]quinoline
SMILESBrc1cc(-c2ccncc2)cc(-c2cc(-c3ccc(-c4ccncc4)cc3)nc(-c3ccc4ncccc4c3)n2)c1
InChIInChI=1S/C35H22BrN5/c36-31-20-29(25-11-16-38-17-12-25)19-30(21-31)34-22-33(26-5-3-23(4-6-26)24-9-14-37-15-10-24)40-35(41-34)28-7-8-32-27(18-28)2-1-13-39-32/h1-22H
InChIKeyFKJJGNQUUNJTMA-UHFFFAOYSA-N
XLogP8.91
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.50
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-bromo-5-pyridin-4-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidin-2-yl]quinoline?
The IUPAC name of 6-[4-(3-bromo-5-pyridin-4-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidin-2-yl]quinoline (CID 155195948) is 6-[4-(3-bromo-5-pyridin-4-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidin-2-yl]quinoline.
What is the SMILES notation for 6-[4-(3-bromo-5-pyridin-4-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidin-2-yl]quinoline?
The canonical SMILES for 6-[4-(3-bromo-5-pyridin-4-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidin-2-yl]quinoline is Brc1cc(-c2ccncc2)cc(-c2cc(-c3ccc(-c4ccncc4)cc3)nc(-c3ccc4ncccc4c3)n2)c1.
What is the InChIKey of 6-[4-(3-bromo-5-pyridin-4-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidin-2-yl]quinoline?
The InChIKey is FKJJGNQUUNJTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22BrN5/c36-31-20-29(25-11-16-38-17-12-25)19-30(21-31)34-22-33(26-5-3-23(4-6-26)24-9-14-37-15-10-24)40-35(41-34)28-7-8-32-27(18-28)2-1-13-39-32/h1-22H.
What are the key properties of 6-[4-(3-bromo-5-pyridin-4-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidin-2-yl]quinoline?
6-[4-(3-bromo-5-pyridin-4-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidin-2-yl]quinoline has a molecular weight of 592.50 g/mol, XLogP of 8.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-bromo-5-pyridin-4-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidin-2-yl]quinoline is sourced from PubChem (CID 155195948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).