4-(3-bromo-5-pyridin-3-ylphenyl)-2,6-diphenylpyrimidine

C27H18BrN3 — CID 129289354

IUPAC4-(3-bromo-5-pyridin-3-ylphenyl)-2,6-diphenylpyrimidine
SMILESBrc1cc(-c2cccnc2)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C27H18BrN3/c28-24-15-22(21-12-7-13-29-18-21)14-23(16-24)26-17-25(19-8-3-1-4-9-19)30-27(31-26)20-10-5-2-6-11-20/h1-18H
InChIKeyLYCQDPRDMRNUIV-UHFFFAOYSA-N
MW464.37 g/mol
LogP7.30
Rot. Bonds4

About 4-(3-bromo-5-pyridin-3-ylphenyl)-2,6-diphenylpyrimidine

4-(3-bromo-5-pyridin-3-ylphenyl)-2,6-diphenylpyrimidine (PubChem CID 129289354) has the molecular formula C27H18BrN3 and a molecular weight of 464.37 g/mol. Its IUPAC name is 4-(3-bromo-5-pyridin-3-ylphenyl)-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-(3-bromo-5-pyridin-3-ylphenyl)-2,6-diphenylpyrimidine
PubChem CID129289354
Molecular FormulaC27H18BrN3
Molecular Weight464.37 g/mol
Exact Mass463.07
IUPAC Name4-(3-bromo-5-pyridin-3-ylphenyl)-2,6-diphenylpyrimidine
SMILESBrc1cc(-c2cccnc2)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C27H18BrN3/c28-24-15-22(21-12-7-13-29-18-21)14-23(16-24)26-17-25(19-8-3-1-4-9-19)30-27(31-26)20-10-5-2-6-11-20/h1-18H
InChIKeyLYCQDPRDMRNUIV-UHFFFAOYSA-N
XLogP7.30
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.37
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-pyridin-3-ylphenyl)-2,6-diphenylpyrimidine?
The IUPAC name of 4-(3-bromo-5-pyridin-3-ylphenyl)-2,6-diphenylpyrimidine (CID 129289354) is 4-(3-bromo-5-pyridin-3-ylphenyl)-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-(3-bromo-5-pyridin-3-ylphenyl)-2,6-diphenylpyrimidine?
The canonical SMILES for 4-(3-bromo-5-pyridin-3-ylphenyl)-2,6-diphenylpyrimidine is Brc1cc(-c2cccnc2)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 4-(3-bromo-5-pyridin-3-ylphenyl)-2,6-diphenylpyrimidine?
The InChIKey is LYCQDPRDMRNUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18BrN3/c28-24-15-22(21-12-7-13-29-18-21)14-23(16-24)26-17-25(19-8-3-1-4-9-19)30-27(31-26)20-10-5-2-6-11-20/h1-18H.
What are the key properties of 4-(3-bromo-5-pyridin-3-ylphenyl)-2,6-diphenylpyrimidine?
4-(3-bromo-5-pyridin-3-ylphenyl)-2,6-diphenylpyrimidine has a molecular weight of 464.37 g/mol, XLogP of 7.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-pyridin-3-ylphenyl)-2,6-diphenylpyrimidine is sourced from PubChem (CID 129289354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).