5-(10-bromoanthracen-9-yl)-2-pyridin-2-ylpyrimidine

C23H14BrN3 — CID 86676451

IUPAC5-(10-bromoanthracen-9-yl)-2-pyridin-2-ylpyrimidine
SMILESBrc1c2ccccc2c(-c2cnc(-c3ccccn3)nc2)c2ccccc12
InChIInChI=1S/C23H14BrN3/c24-22-18-9-3-1-7-16(18)21(17-8-2-4-10-19(17)22)15-13-26-23(27-14-15)20-11-5-6-12-25-20/h1-14H
InChIKeyJQZLTENYFIIBRN-UHFFFAOYSA-N
MW412.29 g/mol
LogP6.27
Rot. Bonds2

About 5-(10-bromoanthracen-9-yl)-2-pyridin-2-ylpyrimidine

5-(10-bromoanthracen-9-yl)-2-pyridin-2-ylpyrimidine (PubChem CID 86676451) has the molecular formula C23H14BrN3 and a molecular weight of 412.29 g/mol. Its IUPAC name is 5-(10-bromoanthracen-9-yl)-2-pyridin-2-ylpyrimidine.

Molecular Properties

Compound Name5-(10-bromoanthracen-9-yl)-2-pyridin-2-ylpyrimidine
PubChem CID86676451
Molecular FormulaC23H14BrN3
Molecular Weight412.29 g/mol
Exact Mass411.04
IUPAC Name5-(10-bromoanthracen-9-yl)-2-pyridin-2-ylpyrimidine
SMILESBrc1c2ccccc2c(-c2cnc(-c3ccccn3)nc2)c2ccccc12
InChIInChI=1S/C23H14BrN3/c24-22-18-9-3-1-7-16(18)21(17-8-2-4-10-19(17)22)15-13-26-23(27-14-15)20-11-5-6-12-25-20/h1-14H
InChIKeyJQZLTENYFIIBRN-UHFFFAOYSA-N
XLogP6.27
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.29
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(10-bromoanthracen-9-yl)-2-pyridin-2-ylpyrimidine?
The IUPAC name of 5-(10-bromoanthracen-9-yl)-2-pyridin-2-ylpyrimidine (CID 86676451) is 5-(10-bromoanthracen-9-yl)-2-pyridin-2-ylpyrimidine.
What is the SMILES notation for 5-(10-bromoanthracen-9-yl)-2-pyridin-2-ylpyrimidine?
The canonical SMILES for 5-(10-bromoanthracen-9-yl)-2-pyridin-2-ylpyrimidine is Brc1c2ccccc2c(-c2cnc(-c3ccccn3)nc2)c2ccccc12.
What is the InChIKey of 5-(10-bromoanthracen-9-yl)-2-pyridin-2-ylpyrimidine?
The InChIKey is JQZLTENYFIIBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrN3/c24-22-18-9-3-1-7-16(18)21(17-8-2-4-10-19(17)22)15-13-26-23(27-14-15)20-11-5-6-12-25-20/h1-14H.
What are the key properties of 5-(10-bromoanthracen-9-yl)-2-pyridin-2-ylpyrimidine?
5-(10-bromoanthracen-9-yl)-2-pyridin-2-ylpyrimidine has a molecular weight of 412.29 g/mol, XLogP of 6.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(10-bromoanthracen-9-yl)-2-pyridin-2-ylpyrimidine is sourced from PubChem (CID 86676451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).